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Tribenuron
Tribenuron ID: API-28728
CAS:106040-48-6
Supplier:APIchem

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SMILES:S(=O)(=O)(NC(=O)N(c1nc(nc(OC)n1)C)C)c1c(cccc1)C(=O)O	ChemMol.com
FORMULA: C14H15N5O6S
MASS: 381.3638
EXACT MASS: 381.0743042
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    2.0000     1.2393     2.9094     0.0000 
   O   5    3.0000     3.8982     2.1918     5.0001     0.0000 
   O   6    1.7320     2.7320     0.7320     3.6055     1.7321     0.0000 
   O   7    6.0828     5.7275     6.5724     4.5826     8.7178     7.0000 
   N   8    1.0000     1.4142     1.4142     1.7321     3.6056     2.0000 
   N   9    2.6457     2.5036     3.1196     1.7321     5.2915     3.6055 
   N  10    3.6056     2.9671     4.3814     1.7320     6.5575     5.0000 
   N  11    4.3589     4.0664     4.8440     3.0000     7.0000     5.2915 
   N  12    5.2915     4.6981     5.9940     3.4641     8.1854     6.5574 
   C  13    1.0000     1.4142     1.4142     2.6458     2.6458     2.0000 
   C  14    1.7320     2.3942     1.5060     3.6056     1.7321     1.7320 
   C  15    1.7320     1.5060     2.3942     2.6458     3.4641     2.9999 
   C  16    1.7320     1.5060     2.3942     1.0001     4.5826     2.9999 
   C  17    2.6457     3.1196     2.5036     4.3589     2.0000     2.6457 
   C  18    2.6457     2.5036     3.1196     3.6056     3.6055     3.6055 
   C  19    3.0000     3.1623     3.1623     4.3589     3.0000     3.4641 
   C  20    3.4641     3.0880     4.0576     2.0000     6.2450     4.5826 
   C  21    3.0000     3.1623     3.1623     2.6458     5.1962     3.4641 
   C  22    2.0000     2.9093     1.2393     4.0000     1.0001     1.0000 
   C  23    4.5826     3.8822     5.3785     2.6457     7.5499     6.0000 
   C  24    5.1962     4.7753     5.7616     3.6055     7.9373     6.2450 
   C  25    5.0000     4.1641     5.8873     2.9999     8.0000     6.5574 
   C  26    6.9282     6.4863     7.4785     5.2915     9.6437     7.9372 
   H  27    1.4158     2.0194     1.3894     2.2901     3.4849     1.7732 
   H  28    1.8397     1.2564     2.6815     2.2146     4.0131     3.3533 
   H  29    3.1408     3.6974     2.8388     4.9341     1.7732     2.8292 
   H  30    3.1408     2.8388     3.6974     3.8242     4.2101     4.2100 
   H  31    3.6200     3.7556     3.7556     4.9340     3.3533     4.0130 
   H  32    3.5505     3.6036     3.7717     2.9083     5.8161     4.0840 
   H  33    3.3533     3.6494     3.3422     3.2380     5.2330     3.5191 
   H  34    2.4825     2.7898     2.5579     2.5121     4.5762     2.8441 
   H  35    4.4738     3.6021     5.3903     2.4824     7.4695     6.0779 
   H  36    5.3371     4.4442     6.2625     3.3533     8.3274     6.9530 
   H  37    5.5456     4.7406     6.4057     3.5504     8.5425     7.0588 
   H  38    3.3533     4.3028     2.4442     5.3371     0.6200     1.8397 
   H  39    6.6400     6.1271     7.2552     4.9081     9.4387     7.7565 
   H  40    7.4716     6.9873     8.0515     5.7744    10.2247     8.5255 
   H  41    7.2581     6.8827     7.7452     5.7166     9.8833     8.1612 

              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    4.3589     1.0000     1.0000     2.0000     2.6458     3.6056 
   C  17    8.7178     3.6055     5.2915     6.0828     7.0000     7.8102 
   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    2.6457     2.6458     1.0001     1.0000     1.0000     2.0000 
   C  21    3.6056     2.0000     1.0000     2.6458     2.0000     3.6055 
   C  22    7.8102     2.6457     4.3589     5.5677     6.0828     7.2111 
   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    1.0000     6.0828     4.3589     3.6055     2.6457     2.0000 
   H  27    5.2330     0.6200     1.8396     3.3533     3.5192     4.8212 
   H  28    6.7959     2.6009     3.7289     3.8787     5.2004     5.5843 
   H  29    9.2231     4.0601     5.7745     6.6487     7.4970     8.3705 
   H  30    8.3955     4.0601     5.3371     5.4428     6.8179     7.1151 
   H  31    9.4829     4.6200     6.1810     6.6486     7.8144     8.3704 
   H  32    3.0148     2.5558     1.1766     2.5121     1.4956     3.1879 
   H  33    3.8242     2.3716     1.6199     3.2380     2.3716     4.0601 
   H  34    4.2047     1.4956     1.1766     2.9083     2.5558     4.0750 
   H  35    3.8121     4.1339     3.1995     1.5200     3.0633     2.1114 
   H  36    4.0130     5.0105     4.0131     2.2901     3.6200     2.2901 
   H  37    3.1995     5.0675     3.8121     2.1114     3.0633     1.5200 
   H  38    8.8105     3.8242     5.4428     6.8180     7.1151     8.3955 
   H  39    1.1766     5.8449     4.1517     3.1879     2.5121     1.4956 
   H  40    1.6199     6.6486     4.9340     4.0601     3.2379     2.3716 
   H  41    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    2.6457     3.4641     3.0000     0.0000 
   C  17    1.7320     1.0000     2.0000     4.3589     0.0000 
   C  18    1.7320     2.0000     1.0000     4.0000     1.7320     0.0000 
   C  19    2.0000     1.7320     1.7320     4.5826     1.0000     1.0000 
   C  20    4.3589     5.1962     4.5826     1.7321     6.0828     5.5678 
   C  21    4.0000     4.5826     4.5826     1.7320     5.5678     5.5678 
   C  22    1.7320     1.0000     2.6457     3.6055     1.7320     2.9999 
   C  23    5.2915     6.2450     5.1962     3.0000     7.0000     6.0828 
   C  24    6.0828     6.9282     6.2450     3.4641     7.8102     7.2111 
   C  25    5.5677     6.5574     5.2915     3.6055     7.2111     6.0828 
   C  26    7.8102     8.6602     7.9373     5.1962     9.5394     8.8882 
   H  27    2.3716     2.8292     3.1407     1.4157     3.8242     4.0601 
   H  28    1.4158     2.2901     0.6201     2.7431     2.6200     1.4158 
   H  29    2.2901     1.4158     2.6200     4.8708     0.6201     2.2901 
   H  30    2.2901     2.6200     1.4158     4.3433     2.2901     0.6201 
   H  31    2.6200     2.2901     2.2901     5.1927     1.4158     1.4158 
   H  32    4.5475     5.1724     5.0675     2.1114     6.1504     6.0624 
   H  33    4.3433     4.8212     5.0104     2.2900     5.8193     5.9770 
   H  34    3.4769     4.0019     4.1339     1.5200     4.9941     5.1005 
   H  35    4.9941     5.9889     4.6842     3.1879     6.6176     5.4651 
   H  36    5.8193     6.8180     5.4429     4.0602     7.4071     6.1648 
   H  37    6.1504     7.1345     5.9015     4.0750     7.8086     6.7008 
   H  38    3.1408     2.2901     4.0130     4.8212     2.6200     4.2100 
   H  39    7.4843     8.3675     7.5460     4.9156     9.2164     8.4775 
   H  40    8.3333     9.2024     8.4157     5.7415    10.0650     9.3512 
   H  41    8.1703     8.9863     8.3563     5.5322     9.8907     9.3221 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.2450     0.0000 
   C  21    6.0000     1.7321     0.0000 
   C  22    2.6457     5.2915     4.3589     0.0000 
   C  23    6.9282     1.7320     3.4641     6.5574     0.0000 
   C  24    7.9373     1.7320     3.0000     7.0000     1.7320     0.0000 
   C  25    7.0000     2.6457     4.3589     6.9999     1.0000     2.6457 
   C  26    9.6437     3.4641     4.5826     8.7178     3.0000     1.7320 
   H  27    4.3433     2.8292     1.7732     2.6008     4.3433     4.4726 
   H  28    2.2901     4.2029     4.4187     3.1408     4.6695     5.8142 
   H  29    1.4158     6.6019     5.9770     1.8397     7.5792     8.3334 
   H  30    1.4158     5.8193     5.9770     3.6200     6.1648     7.4070 
   H  31    0.6200     6.8428     6.6200     3.1407     7.4716     8.5255 
   H  32    6.5442     1.5201     0.6200     4.9753     3.1995     2.4825 
   H  33    6.3328     2.2901     0.6200     4.4726     4.0130     3.3533 
   H  34    5.4719     2.1115     0.6200     3.7437     3.8121     3.5505 
   H  35    6.3870     2.5120     4.1517     6.4704     1.1766     2.9083 
   H  36    7.1151     3.2380     4.9340     7.3297     1.6200     3.2380 
   H  37    7.6141     2.9082     4.6402     7.5432     1.1766     2.5121 
   H  38    3.6200     6.4222     5.2330     1.4158     7.8169     8.0774 
   H  39    9.2665     3.1995     4.5067     8.4905     2.4825     1.5200 
   H  40   10.1333     4.0130     5.1927     9.2900     3.3533     2.2900 
   H  41   10.0449     3.8121     4.7390     8.9821     3.5505     2.1114 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.6055     0.0000 
   H  27    5.0104     6.1647     0.0000 
   H  28    4.7100     7.4796     3.1644     0.0000 
   H  29    7.8144    10.0650     4.2101     3.2401     0.0000 
   H  30    6.0633     9.0479     4.5539     1.6200     2.8060     0.0000 
   H  31    7.4969    10.2247     4.9591     2.8059     1.6200     1.6200 
   H  32    4.1517     4.0019     2.3825     4.8516     6.5740     6.4403 
   H  33    4.9339     4.8212     2.0000     4.9003     6.1810     6.4201 
   H  34    4.6402     5.1724     1.1752     4.0348     5.3852     5.5444 
   H  35    0.6200     4.0750     4.6036     4.0977     7.2244     5.4435 
   H  36    0.6201     4.0601     5.4752     4.8399     8.0196     6.0828 
   H  37    0.6200     3.1879     5.4574     5.3240     8.4086     6.6832 
   H  38    8.3273     9.7593     3.6056     4.5380     2.3715     4.8185 
   H  39    3.0148     0.6200     5.9861     7.0630     9.7594     8.6062 
   H  40    3.8242     0.6200     6.7522     7.9372    10.6008     9.4828 
   H  41    4.2047     0.6200     6.3987     7.9228    10.3986     9.5095 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    7.1636     0.0000 
   H  33    6.9508     0.8768     0.0000 
   H  34    6.0910     1.2399     0.8768     0.0000 
   H  35    6.8798     4.0301     4.7519     4.3589     0.0000 
   H  36    7.5792     4.7520     5.5188     5.1843     0.8769     0.0000 
   H  37    8.1145     4.3589     5.1842     4.9832     1.2399     0.8768 
   H  38    3.9665     5.8491     5.1962     4.6180     7.8190     8.6867 
   H  39    9.8360     3.9636     4.8188     5.0675     3.5086     3.4508 
   H  40   10.7057     4.6167     5.4399     5.7778     4.3469     4.2101 
   H  41   10.6354     4.1339     4.9027     5.3475     4.6551     4.6722 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    8.8498     0.0000 
   H  39    2.5761     9.5916     0.0000 
   H  40    3.3349    10.3524     0.8768     0.0000 
   H  41    3.8024     9.9628     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   S   1    0.0763650745
   O   2   -0.1498436300
   O   3   -0.1498436300
   O   4   -0.2505850341
   O   5   -0.4770833212
   O   6   -0.2450644377
   O   7   -0.4656300400
   N   8   -0.1688132635
   N   9   -0.2258924674
   N  10   -0.1991294490
   N  11   -0.1606885759
   N  12   -0.1801824491
   C  13    0.1225380726
   C  14    0.0853514048
   C  15   -0.0342628254
   C  16    0.3276735853
   C  17   -0.0458565244
   C  18   -0.0598592878
   C  19   -0.0608701952
   C  20    0.2311925948
   C  21    0.0125801618
   C  22    0.3387189910
   C  23    0.1349219120
   C  24    0.3222991775
   C  25   -0.0043188036
   C  26    0.0819142805
   H  27    0.1781401396
   H  28    0.0637281864
   H  29    0.0626220332
   H  30    0.0618147942
   H  31    0.0617799188
   H  32    0.0433950478
   H  33    0.0433950478
   H  34    0.0433950478
   H  35    0.0308004127
   H  36    0.0308004127
   H  37    0.0308004127
   H  38    0.2954088696
   H  39    0.0660961186
   H  40    0.0660961186
   H  41    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
  22    5   38   C2   O3   HO    120.000
  24    7   26  Car   O3   C3    120.001
   1    8   16  So2  Nam   C2    120.001
   1    8   27  So2  Nam   HC    120.002
  16    8   27   C2  Nam   HC    119.998
  16    9   20   C2  Nam  Car    119.998
  16    9   21   C2  Nam   C3    120.001
  20    9   21  Car  Nam   C3    120.001
  20   10   23  Car  Nar  Car    119.999
  20   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   17  Car  Car  Car    120.001
  13   14   22  Car  Car   C2    119.999
  17   14   22  Car  Car   C2    120.001
  13   15   18  Car  Car  Car    120.001
  13   15   28  Car  Car   HC    120.002
  18   15   28  Car  Car   HC    119.997
   4   16    8   O2   C2  Nam    120.001
   4   16    9   O2   C2  Nam    119.998
   8   16    9  Nam   C2  Nam    120.001
  14   17   19  Car  Car  Car    120.001
  14   17   29  Car  Car   HC    119.997
  19   17   29  Car  Car   HC    120.002
  15   18   19  Car  Car  Car    120.001
  15   18   30  Car  Car   HC    119.997
  19   18   30  Car  Car   HC    120.002
  17   19   18  Car  Car  Car    119.999
  17   19   31  Car  Car   HC    120.001
  18   19   31  Car  Car   HC    120.001
   9   20   10  Nam  Car  Nar    120.001
   9   20   11  Nam  Car  Nar    119.998
  10   20   11  Nar  Car  Nar    120.001
   9   21   32  Nam   C3   HC     89.999
   9   21   33  Nam   C3   HC    179.974
   9   21   34  Nam   C3   HC     90.001
  32   21   33   HC   C3   HC     90.000
  32   21   34   HC   C3   HC    179.974
  33   21   34   HC   C3   HC     90.000
   5   22    6   O3   C2   O2    119.998
   5   22   14   O3   C2  Car    120.001
   6   22   14   O2   C2  Car    120.001
  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   35  Car   C3   HC     89.999
  23   25   36  Car   C3   HC    179.974
  23   25   37  Car   C3   HC     90.001
  35   25   36   HC   C3   HC     90.005
  35   25   37   HC   C3   HC    179.974
  36   25   37   HC   C3   HC     89.995
   7   26   39   O3   C3   HC     90.001
   7   26   40   O3   C3   HC    179.974
   7   26   41   O3   C3   HC     89.999
  39   26   40   HC   C3   HC     90.000
  39   26   41   HC   C3   HC    179.974
  40   26   41   HC   C3   HC     90.000


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