Sign In Join Free

Products Information

(3,4-dichlorophenyl)methanesulfonyl chloride
(3,4-dichlorophenyl)methanesulfonyl chloride ID: AN-35674
CAS:85952-30-3
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:ClS(=O)(=O)Cc1cc(Cl)c(Cl)cc1	2794622
FORMULA: C7H5Cl3O2S
MASS: 259.5374
EXACT MASS: 257.9075834
INTERATOMIC DISTANCES

             Cl   1     Cl   2     Cl   3      S   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    5.2915     0.0000 
  Cl   3    5.2915     2.0000     0.0000 
   S   4    1.0000     4.3589     4.5826     0.0000 
   O   5    1.4142     4.8440     5.3785     1.0000     0.0000 
   O   6    1.4142     4.0665     3.8823     1.0000     2.0000     0.0000 
   C   7    2.0000     3.4641     4.0000     1.0001     1.4142     1.4143 
   C   8    2.6458     2.6457     3.0000     1.7321     2.3942     1.5060 
   C   9    3.6056     1.7320     2.6457     2.6458     3.1196     2.5036 
   C  10    2.6457     3.0000     2.6458     2.0000     2.9093     1.2393 
   C  11    4.3589     1.0000     1.7320     3.4641     4.0576     3.0881 
   C  12    3.6055     2.6458     1.7321     3.0000     3.8982     2.1918 
   C  13    4.3589     1.7320     1.0000     3.6056     4.3813     2.9672 
   H  14    1.9884     3.8917     4.5875     1.0813     0.9736     1.8413 
   H  15    2.5913     3.1021     3.9399     1.5968     1.7679     1.9934 
   H  16    3.8242     1.8397     3.1407     2.8292     3.1085     2.8890 
   H  17    2.2146     3.6200     3.1408     1.7732     2.7583     0.8248 
   H  18    3.8242     3.1408     1.8397     3.3533     4.3028     2.4443 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    1.7321     1.0001     1.7321     0.0000 
   C  11    2.6457     1.7320     1.0000     2.0000     0.0000 
   C  12    2.6458     1.7321     2.0000     1.0000     1.7321     0.0000 
   C  13    3.0000     2.0000     1.7320     1.7321     1.0000     1.0001 
   H  14    0.6200     1.5967     2.1829     2.3451     3.1512     3.2657 
   H  15    0.6199     1.0812     1.4155     2.0295     2.4059     2.8113 
   H  16    1.8396     1.4157     0.6200     2.2901     1.4158     2.6200 
   H  17    1.8397     1.4158     2.2901     0.6200     2.6200     1.4158 
   H  18    3.1408     2.2901     2.6200     1.4158     2.2901     0.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.5889     0.0000 
   H  15    2.9560     0.7971     0.0000 
   H  16    2.2900     2.1355     1.3414     0.0000 
   H  17    2.2901     2.3980     2.2859     2.8059     0.0000 
   H  18    1.4158     3.7574     3.3700     3.2400     1.6200     0.0000 




ATOMIC CHARGES
  Cl   1    0.0549123220
  Cl   2   -0.0820258452
  Cl   3   -0.0820350222
   S   4    0.0549927476
   O   5   -0.1577805457
   O   6   -0.1577805457
   C   7    0.1072125963
   C   8   -0.0236867306
   C   9   -0.0371907957
   C  10   -0.0555113887
   C  11    0.0595496558
   C  12   -0.0416635164
   C  13    0.0592619138
   H  14    0.0563949494
   H  15    0.0563949494
   H  16    0.0635726658
   H  17    0.0621221896
   H  18    0.0632604004


BOND ANGLES
   1    4    5   Cl  So2   O2     90.000
   1    4    6   Cl  So2   O2     90.000
   1    4    7   Cl  So2   C3    179.974
   5    4    6   O2  So2   O2    179.974
   5    4    7   O2  So2   C3     89.997
   6    4    7   O2  So2   C3     90.003
   4    7    8  So2   C3  Car    119.998
   4    7   14  So2   C3   HC     79.998
   4    7   15  So2   C3   HC    160.007
   8    7   14  Car   C3   HC    160.004
   8    7   15  Car   C3   HC     79.995
  14    7   15   HC   C3   HC     80.009
   7    8    9   C3  Car  Car    120.001
   7    8   10   C3  Car  Car    119.998
   9    8   10  Car  Car  Car    120.001
   8    9   11  Car  Car  Car    120.001
   8    9   16  Car  Car   HC    119.998
  11    9   16  Car  Car   HC    120.002
   8   10   12  Car  Car  Car    119.998
   8   10   17  Car  Car   HC    120.000
  12   10   17  Car  Car   HC    120.002
   2   11    9   Cl  Car  Car    120.001
   2   11   13   Cl  Car  Car    119.999
   9   11   13  Car  Car  Car    120.001
  10   12   13  Car  Car  Car    119.998
  10   12   18  Car  Car   HC    120.002
  13   12   18  Car  Car   HC    120.000
   3   13   11   Cl  Car  Car    120.001
   3   13   12   Cl  Car  Car    119.998
  11   13   12  Car  Car  Car    120.001


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