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potassium 4-chlorobenzenesulfonate
potassium 4-chlorobenzenesulfonate ID: AN-36678
CAS:78135-07-6
Supplier:AN PharmaTech Co Ltd

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SMILES:[K+].Clc1ccc(S(=O)(=O)[O-])cc1	23666504
FORMULA: C6H4ClKO3S
MASS: 230.7105
EXACT MASS: 229.9206743
INTERATOMIC DISTANCES

              K   1     Cl   2      S   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   K   1    0.0000 
  Cl   2    5.5678     0.0000 
   S   3    1.7320     4.0000     0.0000 
   O   4    1.0000     5.0000     1.0000     0.0000 
   O   5    1.5060     4.1231     1.0000     1.4142     0.0000 
   O   6    2.3942     4.1231     1.0000     1.4142     2.0000     0.0000 
   C   7    2.6457     3.0000     1.0000     2.0000     1.4142     1.4142 
   C   8    3.4641     2.6457     1.7320     2.6457     2.3942     1.5060 
   C   9    3.0000     2.6457     1.7320     2.6457     1.5060     2.3942 
   C  10    4.3589     1.7320     2.6457     3.6055     3.1196     2.5036 
   C  11    4.0000     1.7320     2.6457     3.6055     2.5036     3.1196 
   C  12    4.5826     1.0000     3.0000     4.0000     3.1623     3.1623 
   H  13    3.5192     3.1408     1.8397     2.6009     2.6815     1.2564 
   H  14    2.7431     3.1408     1.8397     2.6009     1.2564     2.6815 
   H  15    4.8708     1.8397     3.1408     4.0601     3.6974     2.8388 
   H  16    4.3433     1.8397     3.1408     4.0601     2.8388     3.6974 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.0000     0.0000 
   C  11    1.7320     2.0000     1.0000     1.7320     0.0000 
   C  12    2.0000     1.7320     1.7320     1.0000     1.0000     0.0000 
   H  13    1.4158     0.6201     2.2901     1.4158     2.6200     2.2901 
   H  14    1.4158     2.2901     0.6201     2.6200     1.4158     2.2901 
   H  15    2.2901     1.4158     2.6200     0.6201     2.2901     1.4158 
   H  16    2.2901     2.6200     1.4158     2.2901     0.6201     1.4158 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    2.8060     0.0000 
   H  15    1.6200     3.2401     0.0000 
   H  16    3.2401     1.6200     2.8060     0.0000 



ATOMIC CHARGES
   K   1    0.0000000000
  Cl   2    0.0000000000
   S   3    0.0000000000
   O   4   -1.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   H  13    0.0000000000
   H  14    0.0000000000
   H  15    0.0000000000
   H  16    0.0000000000


BOND ANGLES
   4    3    5   O-  Sac   O2     90.000
   4    3    6   O-  Sac   O2     90.000
   4    3    7   O-  Sac  Car    179.974
   5    3    6   O2  Sac   O2    179.974
   5    3    7   O2  Sac  Car     90.000
   6    3    7   O2  Sac  Car     90.000
   3    7    8  Sac  Car  Car    120.001
   3    7    9  Sac  Car  Car    120.001
   8    7    9  Car  Car  Car    119.999
   7    8   10  Car  Car  Car    120.001
   7    8   13  Car  Car   HC    120.002
  10    8   13  Car  Car   HC    119.997
   7    9   11  Car  Car  Car    120.001
   7    9   14  Car  Car   HC    120.002
  11    9   14  Car  Car   HC    119.997
   8   10   12  Car  Car  Car    120.001
   8   10   15  Car  Car   HC    119.997
  12   10   15  Car  Car   HC    120.002
   9   11   12  Car  Car  Car    120.001
   9   11   16  Car  Car   HC    119.997
  12   11   16  Car  Car   HC    120.002
   2   12   10   Cl  Car  Car    120.001
   2   12   11   Cl  Car  Car    120.001
  10   12   11  Car  Car  Car    119.999


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