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[2-(trifluoromethyl)phenyl]methanesulfonyl chloride
[2-(trifluoromethyl)phenyl]methanesulfonyl chloride ID: AN-35675
CAS:85952-32-5
Supplier:AN PharmaTech Co Ltd

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SMILES:ClS(=O)(=O)Cc1c(cccc1)C(F)(F)F	2761453
FORMULA: C8H6ClF3O2S
MASS: 258.6452
EXACT MASS: 257.9729128
INTERATOMIC DISTANCES

             Cl   1      S   2      F   3      F   4      F   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    1.0000     0.0000 
   F   3    4.5826     3.6056     0.0000 
   F   4    4.8916     3.8982     1.4142     0.0000 
   F   5    3.1736     2.1918     1.4142     2.0000     0.0000 
   O   6    1.4142     1.0000     3.5026     4.1469     2.1918     0.0000 
   O   7    1.4142     1.0000     3.9664     3.8982     2.6084     2.0000 
   C   8    2.6458     1.7321     2.6457     2.3942     1.5060     2.3942 
   C   9    2.0000     1.0000     2.6458     2.9094     1.2393     1.4142 
   C  10    3.6055     2.6458     2.0000     1.4142     1.4142     3.1196 
   C  11    2.6458     2.0000     3.6055     3.1196     2.5036     2.9093 
   C  12    4.3589     3.4641     2.6457     1.5060     2.3942     4.0576 
   C  13    4.0000     3.0000     1.0000     1.0000     1.0000     3.1623 
   C  14    3.6055     3.0000     4.0000     3.1623     3.1623     3.8982 
   C  15    4.3589     3.6055     3.6055     2.5036     3.1196     4.3813 
   H  16    2.5913     1.5968     2.0259     2.3919     0.6221     1.7680 
   H  17    1.9884     1.0812     2.6202     3.1743     1.2466     0.9736 
   H  18    2.2146     1.7732     4.0601     3.6974     2.8388     2.7583 
   H  19    4.9340     4.0131     2.6009     1.2564     2.6815     4.5353 
   H  20    3.8242     3.3533     4.6200     3.7556     3.7556     4.3028 
   H  21    4.9340     4.2101     4.0601     2.8388     3.6974     4.9995 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.5060     0.0000 
   C   9    1.4142     1.0001     0.0000 
   C  10    2.5036     1.0000     1.7321     0.0000 
   C  11    1.2394     1.0000     1.7321     1.7320     0.0000 
   C  12    3.0880     1.7320     2.6458     1.0000     2.0000     0.0000 
   C  13    3.1623     1.7320     2.0000     1.0000     2.6457     1.7320 
   C  14    2.1918     1.7320     2.6458     2.0000     1.0000     1.7320 
   C  15    2.9671     2.0000     3.0000     1.7320     1.7320     1.0000 
   H  16    1.9934     1.0812     0.6200     1.4155     2.0295     2.4059 
   H  17    1.8412     1.5968     0.6199     2.1829     2.3451     3.1512 
   H  18    0.8248     1.4158     1.8397     2.2901     0.6201     2.6200 
   H  19    3.6933     2.2901     3.1409     1.4158     2.6200     0.6201 
   H  20    2.4443     2.2901     3.1408     2.6200     1.4158     2.2901 
   H  21    3.5291     2.6200     3.6201     2.2901     2.2901     1.4158 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    2.6457     1.0000     0.0000 
   H  16    1.4332     2.8113     2.9560     0.0000 
   H  17    2.1944     3.2657     3.5888     0.7971     0.0000 
   H  18    3.1408     1.4158     2.2901     2.2860     2.3980     0.0000 
   H  19    1.8397     2.2901     1.4158     2.8161     3.5956     3.2401 
   H  20    3.6200     0.6200     1.4158     3.3700     3.7574     1.6200 
   H  21    3.1408     1.4158     0.6201     3.5650     4.2080     2.8060 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    1.6200     1.6200     0.0000 



ATOMIC CHARGES
  Cl   1    0.0549124546
   S   2    0.0550045633
   F   3   -0.1658917235
   F   4   -0.1658917235
   F   5   -0.1658917235
   O   6   -0.1577804240
   O   7   -0.1577804240
   C   8   -0.0135254705
   C   9    0.1076900648
   C  10    0.0595662021
   C  11   -0.0564411710
   C  12   -0.0498040090
   C  13    0.4177198235
   C  14   -0.0614292257
   C  15   -0.0612105784
   H  16    0.0564066108
   H  17    0.0564066108
   H  18    0.0620896759
   H  19    0.0623131586
   H  20    0.0617672664
   H  21    0.0617700424


BOND ANGLES
   1    2    6   Cl  So2   O2     90.000
   1    2    7   Cl  So2   O2     90.000
   1    2    9   Cl  So2   C3    179.974
   6    2    7   O2  So2   O2    179.974
   6    2    9   O2  So2   C3     90.000
   7    2    9   O2  So2   C3     90.000
   9    8   10   C3  Car  Car    120.001
   9    8   11   C3  Car  Car    119.998
  10    8   11  Car  Car  Car    120.001
   2    9    8  So2   C3  Car    120.001
   2    9   16  So2   C3   HC    160.009
   2    9   17  So2   C3   HC     80.000
   8    9   16  Car   C3   HC     79.990
   8    9   17  Car   C3   HC    159.999
  16    9   17   HC   C3   HC     80.009
   8   10   12  Car  Car  Car    119.999
   8   10   13  Car  Car   C3    120.001
  12   10   13  Car  Car   C3    120.001
   8   11   14  Car  Car  Car    120.001
   8   11   18  Car  Car   HC    119.997
  14   11   18  Car  Car   HC    120.002
  10   12   15  Car  Car  Car    120.001
  10   12   19  Car  Car   HC    120.002
  15   12   19  Car  Car   HC    119.997
   3   13    4    F   C3    F     90.000
   3   13    5    F   C3    F     90.000
   3   13   10    F   C3  Car    179.974
   4   13    5    F   C3    F    179.974
   4   13   10    F   C3  Car     90.000
   5   13   10    F   C3  Car     90.000
  11   14   15  Car  Car  Car    119.999
  11   14   20  Car  Car   HC    120.001
  15   14   20  Car  Car   HC    120.001
  12   15   14  Car  Car  Car    120.001
  12   15   21  Car  Car   HC    119.997
  14   15   21  Car  Car   HC    120.002


TORSION ANGLES
   1    2    9    8    180.000
   1    2    9   16    180.000
   1    2    9   17    180.000
   6    2    9    8    179.974
   6    2    9   16      0.026
   6    2    9   17      0.026
   7    2    9    8      0.026
   7    2    9   16    179.974
   7    2    9   17    179.974
  10    8    9    2    179.974
  10    8    9   16      0.026
  10    8    9   17      0.026
  11    8    9    2      0.026
  11    8    9   16    179.974
  11    8    9   17    179.974
   9    8   10   12    179.974
   9    8   10   13      0.026
  11    8   10   12      0.026
  11    8   10   13    179.974
   9    8   11   14    179.974
   9    8   11   18      0.026
  10    8   11   14      0.026
  10    8   11   18    179.974
   8   10   12   15      0.026
   8   10   12   19    179.974
  13   10   12   15    179.974
  13   10   12   19      0.026
   8   10   13    3    180.000
   8   10   13    4    179.974
   8   10   13    5      0.026
  12   10   13    3    180.000
  12   10   13    4      0.026
  12   10   13    5    179.974
   8   11   14   15      0.026
   8   11   14   20    179.974
  18   11   14   15    179.974
  18   11   14   20      0.026
  10   12   15   14      0.026
  10   12   15   21    179.974
  19   12   15   14    179.974
  19   12   15   21      0.026
  11   14   15   12      0.026
  11   14   15   21    179.974
  20   14   15   12    179.974
  20   14   15   21      0.026