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4-chloro-5-chlorosulfonyl-2-fluoro-benzoic acid
4-chloro-5-chlorosulfonyl-2-fluoro-benzoic acid ID: AN-40155
CAS:56447-54-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(S(=O)(=O)Cl)cc(c(F)c1)C(=O)O	11184869
FORMULA: C7H3Cl2FO4S
MASS: 273.0657
EXACT MASS: 271.9113132
INTERATOMIC DISTANCES

             Cl   1     Cl   2      S   3      F   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    2.6457     0.0000 
   S   3    2.0000     1.0000     0.0000 
   F   4    3.4641     5.0000     4.0000     0.0000 
   O   5    2.9093     1.4142     1.0000     4.1231     0.0000 
   O   6    1.2393     1.4142     1.0000     4.1231     2.0000     0.0000 
   O   7    4.5826     4.3589     3.6056     3.0000     2.9671     4.3814 
   O   8    4.5826     5.2915     4.3589     1.7321     4.0664     4.8440 
   C   9    1.7320     2.0000     1.0000     3.0000     1.4142     1.4142 
   C  10    2.6458     2.6458     1.7321     2.6458     1.5060     2.3942 
   C  11    3.0000     3.6056     2.6458     1.7321     2.5036     3.1197 
   C  12    1.0000     2.6457     1.7320     2.6457     2.3942     1.5060 
   C  13    2.6457     4.0000     3.0000     1.0000     3.1623     3.1623 
   C  14    1.7320     3.6055     2.6457     1.7320     3.1196     2.5036 
   C  15    4.0000     4.3589     3.4641     2.0000     3.0880     4.0576 
   H  16    3.1408     2.6009     1.8397     3.1408     1.2564     2.6815 
   H  17    1.8397     4.0601     3.1407     1.8396     3.6973     2.8387 
   H  18    5.1928     4.9341     4.2101     3.3533     3.5291     4.9995 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.7320     0.0000 
   C   9    3.0000     3.4641     0.0000 
   C  10    2.0000     2.6457     1.0001     0.0000 
   C  11    1.7320     1.7320     1.7321     1.0000     0.0000 
   C  12    3.6055     3.6056     1.0000     1.7321     2.0000     0.0000 
   C  13    2.6458     2.0000     2.0000     1.7321     1.0001     1.7320 
   C  14    3.4641     3.0000     1.7320     2.0000     1.7321     1.0000 
   C  15    1.0000     1.0000     2.6458     1.7320     1.0000     3.0000 
   H  16    1.7732     2.8292     1.4158     0.6200     1.4158     2.2901 
   H  17    4.0130     3.3533     2.2900     2.6200     2.2901     1.4158 
   H  18    0.6201     1.8397     3.6201     2.6200     2.2901     4.2101 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7321     2.6458     0.0000 
   H  16    2.2901     2.6200     1.8397     0.0000 
   H  17    1.4157     0.6200     3.1408     3.2400     0.0000 
   H  18    3.1409     4.0131     1.4158     2.3716     4.5380     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0814382633
  Cl   2    0.0603281873
   S   3    0.0810835554
   F   4   -0.2045857428
   O   5   -0.1529025070
   O   6   -0.1529025070
   O   7   -0.4770611587
   O   8   -0.2450286623
   C   9    0.1247633258
   C  10   -0.0172633728
   C  11    0.0958246858
   C  12    0.0698872526
   C  13    0.1388323958
   C  14   -0.0053949641
   C  15    0.3396583621
   H  16    0.0646377854
   H  17    0.0661523542
   H  18    0.2954092735


BOND ANGLES
   2    3    5   Cl  So2   O2     90.000
   2    3    6   Cl  So2   O2     90.000
   2    3    9   Cl  So2  Car    179.974
   5    3    6   O2  So2   O2    179.974
   5    3    9   O2  So2  Car     90.000
   6    3    9   O2  So2  Car     90.000
  15    7   18   C2   O3   HO    120.002
   3    9   10  So2  Car  Car    119.998
   3    9   12  So2  Car  Car    120.001
  10    9   12  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    119.998
   9   10   16  Car  Car   HC    120.000
  11   10   16  Car  Car   HC    120.002
  10   11   13  Car  Car  Car    119.998
  10   11   15  Car  Car   C2    120.001
  13   11   15  Car  Car   C2    120.001
   1   12    9   Cl  Car  Car    119.999
   1   12   14   Cl  Car  Car    120.001
   9   12   14  Car  Car  Car    120.001
   4   13   11    F  Car  Car    119.998
   4   13   14    F  Car  Car    120.001
  11   13   14  Car  Car  Car    120.001
  12   14   13  Car  Car  Car    120.001
  12   14   17  Car  Car   HC    120.002
  13   14   17  Car  Car   HC    119.998
   7   15    8   O3   C2   O2    120.001
   7   15   11   O3   C2  Car    119.999
   8   15   11   O2   C2  Car    120.001


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