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5-CHLORO-2-METHOXY-4-METHYLBENZENESULFONYLCHLORIDE
5-CHLORO-2-METHOXY-4-METHYLBENZENESULFONYLCHLORIDE
ID: BP-11145
CAS:889939-48-4
Supplier:BroadPharm

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SMILES:S(=O)(=O)(c1cc(c(cc1OC)C)Cl)Cl	
FORMULA: C8H8Cl2O3S
MASS: 255.1183
EXACT MASS: 253.9571205
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    1.5008     0.0000 
   C   3    2.6000     1.5008     0.0000 
   C   4    2.5842     1.4834     2.5842     0.0000 
   C   5    3.9715     2.6000     1.5008     2.9934     0.0000 
   C   6    3.9574     2.5842     2.9834     1.5008     2.5842     0.0000 
   C   7    4.4942     2.9934     2.5842     2.6000     1.4834     1.5008 
   O   8    1.5089     2.3894     2.6499     3.8028     4.1490     4.9622 
   O   9    1.4894     2.0203     3.5000     2.1218     4.5688     3.6188 
  Cl  10    1.4977     2.9879     4.0379     3.8598     5.4543     5.3210 
  Cl  11    5.2000     3.9715     2.6000     4.4942     1.5008     3.9574 
   O  12    2.9834     2.5842     3.9574     1.5008     4.4942     2.6000 
   C  13    5.9951     4.4942     3.9574     3.9715     2.5842     2.6000 
   C  14    4.4834     3.9533     5.1827     2.5986     5.3989     3.0017 

              C   7      O   8      O   9     Cl  10     Cl  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    5.0957     0.0000 
   O   9    4.6145     2.9867     0.0000 
  Cl  10    5.9766     2.0222     2.0250     0.0000 
  Cl  11    2.5842     5.0286     5.9835     6.6247     0.0000 
   O  12    3.9715     4.4586     1.7504     3.7751     5.9951     0.0000 
   C  13    1.5008     6.5490     6.0537     7.4763     2.9834     5.2000 
   C  14    4.5025     5.9543     3.1959     5.1975     6.8659     1.5000 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    5.4120     0.0000 



ATOMIC CHARGES
   S   1    0.0837968138
   C   2    0.1568057692
   C   3    0.0339551963
   C   4    0.1567977960
   C   5    0.0552282834
   C   6    0.0348648655
   C   7   -0.0081777960
   O   8   -0.1528118262
   O   9   -0.1528118262
  Cl  10    0.0604272584
  Cl  11   -0.0825287966
   O  12   -0.4700895420
   C  13    0.0320154703
   C  14    0.2525283341


BOND ANGLES
   2    1    8  Car  So2   O2    105.101
   2    1    9  Car  So2   O2     85.007
   2    1   10  Car  So2   Cl    170.368
   8    1    9   O2  So2   O2    169.892
   8    1   10   O2  So2   Cl     84.532
   9    1   10   O2  So2   Cl     85.360
   1    2    3  So2  Car  Car    120.037
   1    2    4  So2  Car  Car    119.982
   3    2    4  Car  Car  Car    119.982
   2    3    5  Car  Car  Car    120.037
   2    4    6  Car  Car  Car    119.982
   2    4   12  Car  Car   O3    119.982
   6    4   12  Car  Car   O3    120.037
   3    5   11  Car  Car   Cl    120.037
   3    5    7  Car  Car  Car    119.982
   7    5   11  Car  Car   Cl    119.982
   4    6    7  Car  Car  Car    120.037
   6    7   13  Car  Car   C3    120.037
   5    7    6  Car  Car  Car    119.982
   5    7   13  Car  Car   C3    119.982
   4   12   14  Car   O3   C3    119.982


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