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3-cyanobenzenesulfonyl chloride
3-cyanobenzenesulfonyl chloride ID: AN-40174
CAS:56542-67-7
Supplier:AN PharmaTech Co Ltd

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SMILES:ClS(=O)(=O)c1cc(ccc1)C#N	2801360
FORMULA: C7H4ClNO2S
MASS: 201.6302
EXACT MASS: 200.9651271
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    1.0000     0.0000 
   O   3    1.4142     1.0000     0.0000 
   O   4    1.4142     1.0000     2.0000     0.0000 
   N   5    5.1962     4.3589     5.0196     3.8476     0.0000 
   C   6    2.0000     1.0000     1.4142     1.4142     3.6056     0.0000 
   C   7    2.6458     1.7321     2.3942     1.5060     2.6457     1.0001 
   C   8    2.6457     1.7320     1.5060     2.3942     4.0000     1.0000 
   C   9    3.6056     2.6458     3.1197     2.5036     2.0000     1.7321 
   C  10    3.6055     2.6457     2.5036     3.1196     3.6055     1.7320 
   C  11    4.0000     3.0000     3.1623     3.1623     2.6458     2.0000 
   C  12    4.3589     3.4641     4.0576     3.0880     1.0000     2.6458 
   H  13    2.6009     1.8397     2.6815     1.2564     2.6008     1.4158 
   H  14    2.6008     1.8396     1.2564     2.6814     4.6200     1.4157 
   H  15    4.0601     3.1407     2.8387     3.6973     4.0601     2.2900 
   H  16    4.6200     3.6200     3.7556     3.7556     2.6009     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    1.7321     1.7320     1.0001     1.0000     0.0000 
   C  12    1.7320     3.0000     1.0000     2.6458     1.7321     0.0000 
   H  13    0.6200     2.2901     1.4158     2.6200     2.2901     1.8397 
   H  14    2.2901     0.6200     2.6200     1.4158     2.2900     3.6200 
   H  15    2.6200     1.4158     2.2901     0.6200     1.4157     3.1408 
   H  16    2.2901     2.2901     1.4158     1.4158     0.6200     1.8397 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    3.2400     1.6200     0.0000 
   H  16    2.8059     2.8059     1.6199     0.0000 



ATOMIC CHARGES
  Cl   1    0.0602798123
   S   2    0.0797101191
   O   3   -0.1529467871
   O   4   -0.1529467871
   N   5   -0.1908684420
   C   6    0.1068131397
   C   7   -0.0180857992
   C   8   -0.0353979397
   C   9    0.0536178144
   C  10   -0.0587008505
   C  11   -0.0442385416
   C  12    0.0992116849
   H  13    0.0649743320
   H  14    0.0636926037
   H  15    0.0618510575
   H  16    0.0630345837


BOND ANGLES
   1    2    3   Cl  So2   O2     90.000
   1    2    4   Cl  So2   O2     90.000
   1    2    6   Cl  So2  Car    179.974
   3    2    4   O2  So2   O2    179.974
   3    2    6   O2  So2  Car     90.000
   4    2    6   O2  So2  Car     90.000
   2    6    7  So2  Car  Car    119.998
   2    6    8  So2  Car  Car    120.001
   7    6    8  Car  Car  Car    120.001
   6    7    9  Car  Car  Car    119.998
   6    7   13  Car  Car   HC    120.000
   9    7   13  Car  Car   HC    120.002
   6    8   10  Car  Car  Car    120.001
   6    8   14  Car  Car   HC    119.998
  10    8   14  Car  Car   HC    120.002
   7    9   11  Car  Car  Car    119.998
   7    9   12  Car  Car   C1    120.001
  11    9   12  Car  Car   C1    120.001
   8   10   11  Car  Car  Car    120.001
   8   10   15  Car  Car   HC    120.002
  11   10   15  Car  Car   HC    119.998
   9   11   10  Car  Car  Car    120.001
   9   11   16  Car  Car   HC    119.998
  10   11   16  Car  Car   HC    120.001
   5   12    9   N1   C1  Car    179.974


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