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Mesotrione
Mesotrione ID: API-28756
CAS:104206-82-8
Supplier:APIchem

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SMILES:S(=O)(=O)(c1cc([N+](=O)[O-])c(C(=O)C2C(=O)CCCC2=O)cc1)C	ChemMol.com
FORMULA: C14H13NO7S
MASS: 339.3205
EXACT MASS: 339.0412728
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    6.0000     0.0000 
   O   3    3.4641     3.4641     0.0000 
   O   4    4.5826     1.7321     3.0000     0.0000 
   O   5    1.0000     6.0828     4.0576     4.5020     0.0000 
   O   6    1.0000     6.0828     3.0880     4.8716     2.0000     0.0000 
   O   7    3.6056     4.3589     4.3589     2.6457     2.9671     4.3814 
   O   8    4.3589     2.6458     3.6055     1.0000     4.0664     4.8440 
   N   9    3.4641     3.4641     3.4641     1.7320     3.0880     4.0576 
   C  10    4.5826     1.7320     1.7320     1.7321     4.8715     4.5020 
   C  11    6.0828     2.6458     2.6458     3.6056     6.5724     5.7275 
   C  12    6.2450     1.7320     3.0000     3.0000     6.5927     6.0445 
   C  13    5.1962     3.0000     1.7321     3.4642     5.7616     4.7753 
   C  14    4.3589     2.6457     1.0000     2.6458     4.8439     4.0664 
   C  15    5.5678     1.0000     2.6457     2.0000     5.8079     5.5016 
   C  16    4.0000     2.0000     2.0000     1.0001     4.1231     4.1231 
   C  17    3.0000     3.0000     1.7320     1.7321     3.1623     3.1623 
   C  18    2.6458     3.6056     2.6458     2.0000     2.5036     3.1197 
   C  19    1.0000     5.0000     2.6457     3.6056     1.4142     1.4142 
   C  20    2.6457     3.6055     1.0000     2.6458     3.1196     2.5036 
   C  21    1.7321     4.5826     3.0000     3.0000     1.5060     2.3942 
   C  22    1.7320     4.5826     1.7320     3.4641     2.3942     1.5060 
   C  23    1.0000     7.0000     4.3589     5.5678     1.4142     1.4142 
   H  24    3.9755     2.2901     1.2346     1.8397     4.3054     3.8823 
   H  25    6.2747     3.2656     2.8113     4.1713     6.8403     5.8271 
   H  26    6.7003     2.8113     3.2657     4.0024     7.1774     6.3462 
   H  27    4.8211     3.4977     1.4156     3.7221     5.4647     4.3154 
   H  28    5.6148     3.4977     2.1829     4.0761     6.2404     5.1097 
   H  29    6.8165     2.1829     3.4978     3.5890     7.1921     6.5730 
   H  30    6.6109     1.4156     3.4978     2.9562     6.8826     6.4836 
   H  31    3.1407     3.4849     0.3800     2.8292     3.6973     2.8387 
   H  32    1.8397     5.0104     3.6200     3.3533     1.2564     2.6815 
   H  33    1.8396     5.0104     1.8397     4.0130     2.6814     1.2564 
   H  34    1.1766     7.0274     4.6402     5.5055     1.0698     1.9038 
   H  35    1.6200     7.6200     4.9340     6.1810     1.9038     1.9038 
   H  36    1.1766     7.0274     4.1517     5.6972     1.9038     1.0698 

              O   7      O   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.7320     0.0000 
   N   9    1.0000     1.0000     0.0000 
   C  10    4.0000     2.6458     3.0000     0.0000 
   C  11    6.0000     4.5826     5.0001     2.0000     0.0000 
   C  12    5.5677     4.0000     4.5826     1.7320     1.0001     0.0000 
   C  13    5.5678     4.3590     4.5826     1.7321     1.0000     1.7321 
   C  14    4.5826     3.4641     3.6055     1.0000     1.7321     2.0000 
   C  15    4.5826     3.0000     3.6056     1.0000     1.7321     1.0000 
   C  16    3.0000     1.7321     2.0000     1.0000     3.0000     2.6457 
   C  17    2.6458     2.0000     1.7321     1.7320     3.6056     3.4641 
   C  18    1.7320     1.7320     1.0000     2.6458     4.5827     4.3589 
   C  19    3.0000     3.4641     2.6458     3.6055     5.1962     5.2915 
   C  20    3.4641     3.0000     2.6458     2.0000     3.4641     3.6055 
   C  21    2.0000     2.6457     1.7320     3.4641     5.2916     5.1962 
   C  22    3.6055     3.6056     3.0000     3.0000     4.3589     4.5826 
   C  23    4.3589     5.2915     4.3589     5.5678     7.0000     7.2111 
   H  24    3.7289     2.6009     2.7431     0.6200     2.3716     2.2901 
   H  25    6.4872     5.1331     5.4894     2.5068     0.6199     1.5968 
   H  26    6.4872     4.9969     5.4894     2.5068     0.6200     1.0813 
   H  27    5.5909     4.5430     4.6339     2.0295     1.5967     2.3451 
   H  28    6.1774     4.9779     5.1957     2.3451     1.0812     2.0295 
   H  29    6.1775     4.5876     5.1958     2.3452     1.0813     0.6201 
   H  30    5.5909     3.9400     4.6340     2.0296     1.5968     0.6200 
   H  31    4.0130     3.3533     3.1408     1.7732     2.9436     3.2069 
   H  32    1.7732     2.8292     1.8397     4.0130     5.8809     5.7415 
   H  33    4.2100     4.2100     3.6200     3.3533     4.4727     4.8212 
   H  34    4.0203     5.1222     4.1517     5.6972     7.2530     7.3846 
   H  35    4.8708     5.8809     4.9340     6.1810     7.5792     7.8144 
   H  36    4.7546     5.5256     4.6403     5.5055     6.7943     7.0878 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    2.0000     1.7320     0.0000 
   C  16    2.6458     1.7320     1.7320     0.0000 
   C  17    3.0000     2.0000     2.6457     1.0000     0.0000 
   C  18    4.0001     3.0000     3.4641     1.7321     1.0001     0.0000 
   C  19    4.3589     3.4641     4.5826     3.0000     2.0000     1.7321 
   C  20    2.6458     1.7320     3.0000     1.7320     1.0000     1.7321 
   C  21    4.5827     3.6056     4.3589     2.6458     1.7321     1.0000 
   C  22    3.4641     2.6457     4.0000     2.6457     1.7320     2.0000 
   C  23    6.0828     5.2915     6.5574     5.0000     4.0000     3.6056 
   H  24    1.8397     0.8743     1.6200     0.8743     1.2346     2.2146 
   H  25    1.0812     2.0295     2.3451     3.4977     4.0023     4.9969 
   H  26    1.5967     2.3451     2.0295     3.4977     4.1712     5.1332 
   H  27    0.6200     1.0813     2.5068     2.8113     2.9561     3.9400 
   H  28    0.6199     1.5968     2.5068     3.2656     3.5888     4.5875 
   H  29    2.0296     2.5069     1.5968     3.2657     4.0762     4.9780 
   H  30    2.3452     2.5069     1.0813     2.8114     3.7221     4.5430 
   H  31    2.0699     1.2347     2.7431     1.8396     1.4157     2.2901 
   H  32    5.1928     4.2100     4.8708     3.1408     2.2901     1.4158 
   H  33    3.5192     2.8292     4.3433     3.1407     2.2900     2.6200 
   H  34    6.3723     5.5256     6.6677     5.0383     4.0478     3.5086 
   H  35    6.6486     5.8808     7.1725     5.6200     4.6200     4.2101 
   H  36    5.8449     5.1222     6.5047     5.0383     4.0478     3.8024 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0001     2.0000     0.0000 
   C  22    1.0000     1.0000     1.7321     0.0000 
   C  23    2.0000     3.6055     2.6458     2.6457     0.0000 
   H  24    3.0074     1.3800     2.9436     2.3800     4.9562     0.0000 
   H  25    5.4394     3.7220     5.6350     4.5429     7.1524     2.7883 
   H  26    5.8077     4.0761     5.8749     4.9779     7.6197     2.9379 
   H  27    4.0507     2.4059     4.3998     3.1022     5.6637     1.9445 
   H  28    4.8281     3.1512     5.1245     3.8917     6.4608     2.4530 
   H  29    5.8750     4.1713     5.8078     5.1332     7.7727     2.8867 
   H  30    5.6351     4.0024     5.4396     4.9969     7.5930     2.6368 
   H  31    2.2900     0.6200     2.6200     1.4158     4.0601     1.1971 
   H  32    1.4158     2.6200     0.6200     2.2901     2.6009     3.5192 
   H  33    1.4157     1.4158     2.2901     0.6200     2.6008     2.7431 
   H  34    2.0939     3.8024     2.5121     2.9083     0.6200     5.1012 
   H  35    2.6200     4.2100     3.2380     3.2380     0.6200     5.5678 
   H  36    2.0939     3.5086     2.9083     2.5121     0.6200     4.8862 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    1.5278     2.1652     0.0000 
   H  28    0.7846     1.5278     0.7971     0.0000 
   H  29    1.5278     0.7847     2.6463     2.1561     0.0000 
   H  30    2.1652     1.5278     2.9532     2.6463     0.7971     0.0000 
   H  31    3.1510     3.5623     1.7907     2.5480     3.7365     3.6657 
   H  32    6.2391     6.4566     5.0189     5.7400     6.3575     5.9514 
   H  33    4.5738     5.0909     3.0690     3.8654     5.3349     5.2855 
   H  34    7.4512     7.8695     5.9955     6.7900     7.9650     7.7260 
   H  35    7.7115     8.1992     6.2096     7.0057     8.3707     8.2041 
   H  36    6.8965     7.4135     5.3831     6.1763     7.6261     7.5090 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.2400     0.0000 
   H  33    1.6200     2.8059     0.0000 
   H  34    4.3137     2.3258     2.9813     0.0000 
   H  35    4.6468     3.1408     3.1407     0.8768     0.0000 
   H  36    3.8896     2.9814     2.3257     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   S   1   -0.0056615217
   O   2   -0.2962032088
   O   3   -0.2962032088
   O   4   -0.2906220631
   O   5   -0.1696172675
   O   6   -0.1696172675
   O   7   -0.5760219840
   O   8    0.0414626764
   N   9    0.0803895219
   C  10    0.1382749401
   C  11   -0.0396283042
   C  12    0.0073635006
   C  13    0.0073635006
   C  14    0.1510450691
   C  15    0.1510450691
   C  16    0.1869680401
   C  17    0.0955974155
   C  18    0.2853963685
   C  19    0.0943196648
   C  20   -0.0428928419
   C  21    0.0410872158
   C  22   -0.0358009696
   C  23    0.0595858293
   H  24    0.0537331855
   H  25    0.0273267657
   H  26    0.0273267657
   H  27    0.0341964324
   H  28    0.0341964324
   H  29    0.0341964324
   H  30    0.0341964324
   H  31    0.0627198768
   H  32    0.0704644069
   H  33    0.0636708554
   H  34    0.0467807466
   H  35    0.0467807466
   H  36    0.0467807466


BOND ANGLES
   5    1    6   O2  So2   O2    179.974
   5    1   19   O2  So2  Car     90.000
   5    1   23   O2  So2   C3     90.000
   6    1   19   O2  So2  Car     90.000
   6    1   23   O2  So2   C3     90.000
  19    1   23  Car  So2   C3    179.974
   7    9    8   O-  Ntr   O2    120.001
   7    9   18   O-  Ntr  Car    119.999
   8    9   18   O2  Ntr  Car    120.001
  14   10   15   C2   C3   C2    120.001
  14   10   16   C2   C3   C2    119.999
  14   10   24   C2   C3   HC     59.999
  15   10   16   C2   C3   C2    120.001
  15   10   24   C2   C3   HC    179.974
  16   10   24   C2   C3   HC     59.999
  12   11   13   C3   C3   C3    119.998
  12   11   25   C3   C3   HC    160.007
  12   11   26   C3   C3   HC     79.998
  13   11   25   C3   C3   HC     79.995
  13   11   26   C3   C3   HC    160.004
  25   11   26   HC   C3   HC     80.009
  11   12   15   C3   C3   C2    120.001
  11   12   29   C3   C3   HC     79.996
  11   12   30   C3   C3   HC    159.993
  15   12   29   C2   C3   HC    160.003
  15   12   30   C2   C3   HC     80.006
  29   12   30   HC   C3   HC     79.997
  11   13   14   C3   C3   C2    119.998
  11   13   27   C3   C3   HC    160.004
  11   13   28   C3   C3   HC     79.995
  14   13   27   C2   C3   HC     79.998
  14   13   28   C2   C3   HC    160.007
  27   13   28   HC   C3   HC     80.009
   3   14   10   O2   C2   C3    120.001
   3   14   13   O2   C2   C3    119.998
  10   14   13   C3   C2   C3    120.001
   2   15   10   O2   C2   C3    120.001
   2   15   12   O2   C2   C3    119.999
  10   15   12   C3   C2   C3    120.001
   4   16   10   O2   C2   C3    120.001
   4   16   17   O2   C2  Car    119.998
  10   16   17   C3   C2  Car    120.001
  16   17   18   C2  Car  Car    119.998
  16   17   20   C2  Car  Car    120.001
  18   17   20  Car  Car  Car    120.001
   9   18   17  Ntr  Car  Car    120.001
   9   18   21  Ntr  Car  Car    120.001
  17   18   21  Car  Car  Car    119.998
   1   19   21  So2  Car  Car    119.998
   1   19   22  So2  Car  Car    120.001
  21   19   22  Car  Car  Car    120.001
  17   20   22  Car  Car  Car    120.001
  17   20   31  Car  Car   HC    119.998
  22   20   31  Car  Car   HC    120.002
  18   21   19  Car  Car  Car    119.998
  18   21   32  Car  Car   HC    120.002
  19   21   32  Car  Car   HC    120.000
  19   22   20  Car  Car  Car    120.001
  19   22   33  Car  Car   HC    119.998
  20   22   33  Car  Car   HC    120.002
   1   23   34  So2   C3   HC     90.000
   1   23   35  So2   C3   HC    179.974
   1   23   36  So2   C3   HC     90.000
  34   23   35   HC   C3   HC     90.000
  34   23   36   HC   C3   HC    179.974
  35   23   36   HC   C3   HC     90.000


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