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Tribenuron methyl
Tribenuron methyl ID: API-29034
CAS:101200-48-0
Supplier:APIchem

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SMILES:S(=O)(=O)(NC(=O)N(c1nc(nc(OC)n1)C)C)c1c(cccc1)C(=O)OC	ChemMol.com
FORMULA: C15H17N5O6S
MASS: 395.3904
EXACT MASS: 395.0899543
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     2.0000     0.0000 
   O   4    3.0000     3.8982     2.1918     0.0000 
   O   5    2.0000     1.2393     2.9094     5.0001     0.0000 
   O   6    1.7321     2.7321     0.7321     1.7320     3.6056     0.0000 
   O   7    6.0828     5.7275     6.5724     8.7178     4.5826     7.0000 
   N   8    1.0000     1.4142     1.4142     3.6056     1.7321     2.0000 
   N   9    2.6457     2.5036     3.1196     5.2915     1.7321     3.6056 
   N  10    3.6056     2.9671     4.3814     6.5575     1.7320     5.0001 
   N  11    4.3589     4.0664     4.8440     7.0000     3.0000     5.2916 
   N  12    5.2915     4.6981     5.9940     8.1854     3.4641     6.5575 
   C  13    1.0000     1.4142     1.4142     2.6458     2.6458     2.0000 
   C  14    1.7320     2.3942     1.5060     1.7321     3.6056     1.7321 
   C  15    1.7320     1.5060     2.3942     3.4641     2.6458     3.0000 
   C  16    2.6457     3.1196     2.5036     2.0000     4.3589     2.6458 
   C  17    1.7320     1.5060     2.3942     4.5826     1.0001     3.0000 
   C  18    2.6457     2.5036     3.1196     3.6055     3.6056     3.6056 
   C  19    3.0000     3.1623     3.1623     3.0000     4.3589     3.4641 
   C  20    2.0000     2.9094     1.2393     1.0000     4.0001     1.0000 
   C  21    3.4641     3.0880     4.0576     6.2450     2.0000     4.5827 
   C  22    3.0000     3.1623     3.1623     5.1962     2.6458     3.4641 
   C  23    4.5826     3.8822     5.3785     7.5499     2.6457     6.0000 
   C  24    5.1962     4.7753     5.7616     7.9373     3.6055     6.2450 
   C  25    5.0000     4.1641     5.8873     8.0000     2.9999     6.5575 
   C  26    3.6055     4.5747     2.6593     1.0000     5.5678     2.0000 
   C  27    6.9282     6.4863     7.4785     9.6437     5.2915     7.9373 
   H  28    1.4158     2.0194     1.3894     3.4849     2.2901     1.7733 
   H  29    1.8397     1.2564     2.6815     4.0131     2.2146     3.3533 
   H  30    3.1408     3.6974     2.8388     1.7732     4.9341     2.8292 
   H  31    3.1408     2.8388     3.6974     4.2101     3.8242     4.2101 
   H  32    3.6200     3.7556     3.7556     3.3533     4.9340     4.0131 
   H  33    3.5505     3.6036     3.7717     5.8161     2.9083     4.0841 
   H  34    3.3533     3.6494     3.3422     5.2330     3.2380     3.5192 
   H  35    2.4825     2.7898     2.5579     4.5762     2.5121     2.8442 
   H  36    4.4738     3.6021     5.3903     7.4695     2.4824     6.0780 
   H  37    5.3371     4.4442     6.2625     8.3274     3.3533     6.9531 
   H  38    5.5456     4.7406     6.4057     8.5425     3.5504     7.0589 
   H  39    3.1879     4.1798     2.2033     1.1766     5.1006     1.4955 
   H  40    4.0601     5.0484     3.0793     1.6199     5.9770     2.3715 
   H  41    4.0750     5.0154     3.1714     1.1766     6.0625     2.5557 
   H  42    6.6400     6.1271     7.2552     9.4387     4.9081     7.7565 
   H  43    7.4716     6.9873     8.0515    10.2247     5.7744     8.5255 
   H  44    7.2581     6.8827     7.7452     9.8833     5.7166     8.1613 

              O   7      N   8      N   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    5.1962     0.0000 
   N   9    3.4641     1.7320     0.0000 
   N  10    3.0000     3.0000     1.7321     0.0000 
   N  11    1.7320     3.4641     1.7321     1.7320     0.0000 
   N  12    1.7320     4.5826     3.0000     1.7320     1.7320     0.0000 
   C  13    7.0000     2.0000     3.6055     4.3589     5.2915     6.0828 
   C  14    7.8102     2.6457     4.3589     5.2915     6.0828     7.0000 
   C  15    7.2111     2.6457     4.0000     4.3589     5.5678     6.0828 
   C  16    8.7178     3.6055     5.2915     6.0828     7.0000     7.8102 
   C  17    4.3589     1.0000     1.0000     2.0000     2.6458     3.6056 
   C  18    8.1854     3.6055     5.0000     5.2915     6.5574     7.0000 
   C  19    8.8882     4.0000     5.5678     6.0828     7.2111     7.8102 
   C  20    7.8103     2.6458     4.3589     5.5678     6.0828     7.2111 
   C  21    2.6457     2.6458     1.0001     1.0000     1.0000     2.0000 
   C  22    3.6056     2.0000     1.0000     2.6458     2.0000     3.6055 
   C  23    2.6457     4.0000     2.6458     1.0000     2.0000     1.0000 
   C  24    1.0000     4.3589     2.6458     2.0000     1.0000     1.0000 
   C  25    3.4641     4.5826     3.4641     1.7320     2.9999     1.7320 
   C  26    8.8882     4.0000     5.5677     7.0000     7.2111     8.5440 
   C  27    1.0000     6.0828     4.3589     3.6055     2.6457     2.0000 
   H  28    5.2330     0.6200     1.8396     3.3533     3.5192     4.8212 
   H  29    6.7959     2.6009     3.7289     3.8787     5.2004     5.5843 
   H  30    9.2231     4.0601     5.7745     6.6487     7.4970     8.3705 
   H  31    8.3955     4.0601     5.3371     5.4428     6.8179     7.1151 
   H  32    9.4829     4.6200     6.1810     6.6486     7.8144     8.3704 
   H  33    3.0148     2.5558     1.1766     2.5121     1.4956     3.1879 
   H  34    3.8242     2.3716     1.6199     3.2380     2.3716     4.0601 
   H  35    4.2047     1.4956     1.1766     2.9083     2.5558     4.0750 
   H  36    3.8121     4.1339     3.1995     1.5200     3.0633     2.1114 
   H  37    4.0130     5.0105     4.0131     2.2901     3.6200     2.2901 
   H  38    3.1995     5.0675     3.8121     2.1114     3.0633     1.5200 
   H  39    8.2853     3.4769     4.9941     6.4705     6.6177     7.9825 
   H  40    9.0479     4.3433     5.8193     7.3297     7.4071     8.8161 
   H  41    9.4933     4.5475     6.1504     7.5433     7.8087     9.1131 
   H  42    1.1766     5.8449     4.1517     3.1879     2.5121     1.4956 
   H  43    1.6199     6.6486     4.9340     4.0601     3.2379     2.3716 
   H  44    1.1766     6.3723     4.6403     4.0750     2.9083     2.5558 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    1.7320     1.0000     2.0000     0.0000 
   C  17    2.6457     3.4641     3.0000     4.3589     0.0000 
   C  18    1.7320     2.0000     1.0000     1.7320     4.0000     0.0000 
   C  19    2.0000     1.7320     1.7320     1.0000     4.5826     1.0000 
   C  20    1.7321     1.0001     2.6458     1.7321     3.6056     3.0000 
   C  21    4.3589     5.1962     4.5826     6.0828     1.7321     5.5678 
   C  22    4.0000     4.5826     4.5826     5.5678     1.7320     5.5678 
   C  23    5.2915     6.2450     5.1962     7.0000     3.0000     6.0828 
   C  24    6.0828     6.9282     6.2450     7.8102     3.4641     7.2111 
   C  25    5.5677     6.5574     5.2915     7.2111     3.6055     6.0828 
   C  26    3.4641     2.6458     4.3589     3.0000     5.0000     4.5826 
   C  27    7.8102     8.6602     7.9373     9.5394     5.1962     8.8882 
   H  28    2.3716     2.8292     3.1407     3.8242     1.4157     4.0601 
   H  29    1.4158     2.2901     0.6201     2.6200     2.7431     1.4158 
   H  30    2.2901     1.4158     2.6200     0.6201     4.8708     2.2901 
   H  31    2.2901     2.6200     1.4158     2.2901     4.3433     0.6201 
   H  32    2.6200     2.2901     2.2901     1.4158     5.1927     1.4158 
   H  33    4.5475     5.1724     5.0675     6.1504     2.1114     6.0624 
   H  34    4.3433     4.8212     5.0104     5.8193     2.2900     5.9770 
   H  35    3.4769     4.0019     4.1339     4.9941     1.5200     5.1005 
   H  36    4.9941     5.9889     4.6842     6.6176     3.1879     5.4651 
   H  37    5.8193     6.8180     5.4429     7.4071     4.0602     6.1648 
   H  38    6.1504     7.1345     5.9015     7.8086     4.0750     6.7008 
   H  39    3.1995     2.5121     4.1517     3.0634     4.4738     4.5067 
   H  40    4.0130     3.2380     4.9339     3.6200     5.3370     5.1927 
   H  41    3.8121     2.9083     4.6402     3.0634     5.5456     4.7390 
   H  42    7.4843     8.3675     7.5460     9.2164     4.9156     8.4775 
   H  43    8.3333     9.2024     8.4157    10.0650     5.7415     9.3512 
   H  44    8.1703     8.9863     8.3563     9.8907     5.5322     9.3221 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6458     0.0000 
   C  21    6.2450     5.2916     0.0000 
   C  22    6.0000     4.3589     1.7321     0.0000 
   C  23    6.9282     6.5575     1.7320     3.4641     0.0000 
   C  24    7.9373     7.0000     1.7320     3.0000     1.7320     0.0000 
   C  25    7.0000     7.0000     2.6457     4.3589     1.0000     2.6457 
   C  26    4.0000     1.7320     6.5575     5.2915     8.0000     8.1854 
   C  27    9.6437     8.7178     3.4641     4.5826     3.0000     1.7320 
   H  28    4.3433     2.6009     2.8292     1.7732     4.3433     4.4726 
   H  29    2.2901     3.1409     4.2029     4.4187     4.6695     5.8142 
   H  30    1.4158     1.8397     6.6019     5.9770     7.5792     8.3334 
   H  31    1.4158     3.6201     5.8193     5.9770     6.1648     7.4070 
   H  32    0.6200     3.1408     6.8428     6.6200     7.4716     8.5255 
   H  33    6.5442     4.9753     1.5201     0.6200     3.1995     2.4825 
   H  34    6.3328     4.4727     2.2901     0.6200     4.0130     3.3533 
   H  35    5.4719     3.7437     2.1115     0.6200     3.8121     3.5505 
   H  36    6.3870     6.4705     2.5120     4.1517     1.1766     2.9083 
   H  37    7.1151     7.3298     3.2380     4.9340     1.6200     3.2380 
   H  38    7.6141     7.5433     2.9082     4.6402     1.1766     2.5121 
   H  39    4.0477     1.5200     5.9890     4.6842     7.4695     7.5974 
   H  40    4.6200     2.2900     6.8180     5.4428     8.3273     8.3955 
   H  41    4.0478     2.1114     7.1345     5.9015     8.5425     8.7778 
   H  42    9.2665     8.4906     3.1995     4.5067     2.4825     1.5200 
   H  43   10.1333     9.2900     4.0130     5.1927     3.3533     2.2900 
   H  44   10.0449     8.9822     3.8121     4.7390     3.5505     2.1114 

              C  25      C  26      C  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    8.5440     0.0000 
   C  27    3.6055     9.8489     0.0000 
   H  28    5.0104     3.7289     6.1647     0.0000 
   H  29    4.7100     4.8708     7.4796     3.1644     0.0000 
   H  30    7.8144     2.7430    10.0650     4.2101     3.2401     0.0000 
   H  31    6.0633     5.1928     9.0479     4.5539     1.6200     2.8060 
   H  32    7.4969     4.3433    10.2247     4.9591     2.8059     1.6200 
   H  33    4.1517     5.9015     4.0019     2.3825     4.8516     6.5740 
   H  34    4.9339     5.2100     4.8212     2.0000     4.9003     6.1810 
   H  35    4.6402     4.6842     5.1724     1.1752     4.0348     5.3852 
   H  36    0.6200     8.0494     4.0750     4.6036     4.0977     7.2244 
   H  37    0.6201     8.9210     4.0601     5.4752     4.8399     8.0196 
   H  38    0.6200     9.0540     3.1879     5.4574     5.3240     8.4086 
   H  39    8.0494     0.6200     9.2505     3.1613     4.6147     2.9282 
   H  40    8.9209     0.6200    10.0242     4.0000     5.4271     3.3532 
   H  41    9.0540     0.6200    10.4497     4.3110     5.1887     2.6913 
   H  42    3.0148     9.7038     0.6200     5.9861     7.0630     9.7594 
   H  43    3.8242    10.4481     0.6200     6.7522     7.9372    10.6008 
   H  44    4.2047    10.0302     0.6200     6.3987     7.9228    10.3986 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.6200     0.0000 
   H  33    6.4403     7.1636     0.0000 
   H  34    6.4201     6.9508     0.8768     0.0000 
   H  35    5.5444     6.0910     1.2399     0.8768     0.0000 
   H  36    5.4435     6.8798     4.0301     4.7519     4.3589     0.0000 
   H  37    6.0828     7.5792     4.7520     5.5188     5.1843     0.8769 
   H  38    6.6832     8.1145     4.3589     5.1842     4.9832     1.2399 
   H  39    5.1259     4.4626     5.2915     4.5920     4.0806     7.5733 
   H  40    5.8050     4.9591     6.0375     5.2915     4.8544     8.4485 
   H  41    5.3313     4.3108     6.5133     5.8285     5.2915     8.5440 
   H  42    8.6062     9.8360     3.9636     4.8188     5.0675     3.5086 
   H  43    9.4828    10.7057     4.6167     5.4399     5.7778     4.3469 
   H  44    9.5095    10.6354     4.1339     4.9027     5.3475     4.6551 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    8.4486     8.5440     0.0000 
   H  40    9.3240     9.4105     0.8768     0.0000 
   H  41    9.4106     9.5770     1.2399     0.8768     0.0000 
   H  42    3.4508     2.5761     9.1170     9.9153    10.2944     0.0000 
   H  43    4.2101     3.3349     9.8524    10.6317    11.0465     0.8768 
   H  44    4.6722     3.8024     9.4230    10.1697    10.6389     1.2399 

              H  43      H  44
              ----------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 



ATOMIC CHARGES
   S   1    0.0763651286
   O   2   -0.1498436298
   O   3   -0.1498436298
   O   4   -0.4644093177
   O   5   -0.2505850341
   O   6   -0.2449045912
   O   7   -0.4656300400
   N   8   -0.1688132633
   N   9   -0.2258924674
   N  10   -0.1991294490
   N  11   -0.1606885759
   N  12   -0.1801824491
   C  13    0.1225425022
   C  14    0.0855042166
   C  15   -0.0342627710
   C  16   -0.0458520853
   C  17    0.3276735853
   C  18   -0.0598592874
   C  19   -0.0608701437
   C  20    0.3408426042
   C  21    0.2311925948
   C  22    0.0125801618
   C  23    0.1349219120
   C  24    0.3222991775
   C  25   -0.0043188036
   C  26    0.0819953070
   C  27    0.0819142805
   H  28    0.1781401396
   H  29    0.0637281866
   H  30    0.0626220842
   H  31    0.0618147942
   H  32    0.0617799190
   H  33    0.0433950478
   H  34    0.0433950478
   H  35    0.0433950478
   H  36    0.0308004127
   H  37    0.0308004127
   H  38    0.0308004127
   H  39    0.0660980687
   H  40    0.0660980687
   H  41    0.0660980687
   H  42    0.0660961186
   H  43    0.0660961186
   H  44    0.0660961186


BOND ANGLES
   2    1    3   O2  So2   O2    179.974
   2    1    8   O2  So2  Nam     90.000
   2    1   13   O2  So2  Car     90.000
   3    1    8   O2  So2  Nam     90.000
   3    1   13   O2  So2  Car     90.000
   8    1   13  Nam  So2  Car    179.974
  20    4   26   C2   O3   C3    119.999
  24    7   27  Car   O3   C3    120.001
   1    8   17  So2  Nam   C2    120.001
   1    8   28  So2  Nam   HC    120.002
  17    8   28   C2  Nam   HC    119.998
  17    9   21   C2  Nam  Car    119.998
  17    9   22   C2  Nam   C3    120.001
  21    9   22  Car  Nam   C3    120.001
  21   10   23  Car  Nar  Car    119.999
  21   11   24  Car  Nar  Car    120.001
  23   12   24  Car  Nar  Car    120.001
   1   13   14  So2  Car  Car    120.001
   1   13   15  So2  Car  Car    120.001
  14   13   15  Car  Car  Car    119.999
  13   14   16  Car  Car  Car    120.001
  13   14   20  Car  Car   C2    120.001
  16   14   20  Car  Car   C2    119.998
  13   15   18  Car  Car  Car    120.001
  13   15   29  Car  Car   HC    120.002
  18   15   29  Car  Car   HC    119.997
  14   16   19  Car  Car  Car    120.001
  14   16   30  Car  Car   HC    119.997
  19   16   30  Car  Car   HC    120.002
   5   17    8   O2   C2  Nam    120.001
   5   17    9   O2   C2  Nam    119.998
   8   17    9  Nam   C2  Nam    120.001
  15   18   19  Car  Car  Car    120.001
  15   18   31  Car  Car   HC    119.997
  19   18   31  Car  Car   HC    120.002
  16   19   18  Car  Car  Car    119.999
  16   19   32  Car  Car   HC    120.001
  18   19   32  Car  Car   HC    120.001
   4   20    6   O3   C2   O2    120.001
   4   20   14   O3   C2  Car    120.001
   6   20   14   O2   C2  Car    119.998
   9   21   10  Nam  Car  Nar    120.001
   9   21   11  Nam  Car  Nar    119.998
  10   21   11  Nar  Car  Nar    120.001
   9   22   33  Nam   C3   HC     89.999
   9   22   34  Nam   C3   HC    179.974
   9   22   35  Nam   C3   HC     90.001
  33   22   34   HC   C3   HC     90.000
  33   22   35   HC   C3   HC    179.974
  34   22   35   HC   C3   HC     90.000
  10   23   12  Nar  Car  Nar    120.001
  10   23   25  Nar  Car   C3    119.999
  12   23   25  Nar  Car   C3    120.001
   7   24   11   O3  Car  Nar    120.001
   7   24   12   O3  Car  Nar    120.001
  11   24   12  Nar  Car  Nar    119.999
  23   25   36  Car   C3   HC     89.999
  23   25   37  Car   C3   HC    179.974
  23   25   38  Car   C3   HC     90.001
  36   25   37   HC   C3   HC     90.005
  36   25   38   HC   C3   HC    179.974
  37   25   38   HC   C3   HC     89.995
   4   26   39   O3   C3   HC     89.999
   4   26   40   O3   C3   HC    179.974
   4   26   41   O3   C3   HC     90.001
  39   26   40   HC   C3   HC     90.000
  39   26   41   HC   C3   HC    179.974
  40   26   41   HC   C3   HC     90.000
   7   27   42   O3   C3   HC     90.001
   7   27   43   O3   C3   HC    179.974
   7   27   44   O3   C3   HC     89.999
  42   27   43   HC   C3   HC     90.000
  42   27   44   HC   C3   HC    179.974
  43   27   44   HC   C3   HC     90.000


TORSION ANGLES
   2    1    8   17      0.026
   2    1    8   28    179.974
   3    1    8   17    179.974
   3    1    8   28      0.026
  13    1    8   17    180.000
  13    1    8   28    180.000
   2    1   13   14    179.974
   2    1   13   15      0.026
   3    1   13   14      0.026
   3    1   13   15    179.974
   8    1   13   14    180.000
   8    1   13   15    180.000
  26    4   20    6      0.026
  26    4   20   14    179.974
  20    4   26   39      0.026
  20    4   26   40      0.026
  20    4   26   41    179.974
  27    7   24   11    179.974
  27    7   24   12      0.026
  24    7   27   42      0.026
  24    7   27   43    179.974
  24    7   27   44    179.974
   1    8   17    5      0.026
   1    8   17    9    179.974
  28    8   17    5    179.974
  28    8   17    9      0.026
  21    9   17    5      0.026
  21    9   17    8    179.974
  22    9   17    5    179.974
  22    9   17    8      0.026
  17    9   21   10      0.026
  17    9   21   11    179.974
  22    9   21   10    179.974
  22    9   21   11      0.026
  17    9   22   33    179.974
  17    9   22   34    179.974
  17    9   22   35      0.026
  21    9   22   33      0.026
  21    9   22   34      0.026
  21    9   22   35    179.974
  23   10   21    9    179.974
  23   10   21   11      0.026
  21   10   23   12      0.026
  21   10   23   25    179.974
  24   11   21    9    179.974
  24   11   21   10      0.026
  21   11   24    7    179.974
  21   11   24   12      0.026
  24   12   23   10      0.026
  24   12   23   25    179.974
  23   12   24    7    179.974
  23   12   24   11      0.026
   1   13   14   16    179.974
   1   13   14   20      0.026
  15   13   14   16      0.026
  15   13   14   20    179.974
   1   13   15   18    179.974
   1   13   15   29      0.026
  14   13   15   18      0.026
  14   13   15   29    179.974
  13   14   16   19      0.026
  13   14   16   30    179.974
  20   14   16   19    179.974
  20   14   16   30      0.026
  13   14   20    4    179.974
  13   14   20    6      0.026
  16   14   20    4      0.026
  16   14   20    6    179.974
  13   15   18   19      0.026
  13   15   18   31    179.974
  29   15   18   19    179.974
  29   15   18   31      0.026
  14   16   19   18      0.026
  14   16   19   32    179.974
  30   16   19   18    179.974
  30   16   19   32      0.026
  15   18   19   16      0.026
  15   18   19   32    179.974
  31   18   19   16    179.974
  31   18   19   32      0.026
  10   23   25   36      0.026
  10   23   25   37    179.974
  10   23   25   38    179.974
  12   23   25   36    179.974
  12   23   25   37      0.026
  12   23   25   38      0.026