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1-(chloromethylsulfonyl)benzene
1-(chloromethylsulfonyl)benzene
ID: BP-12033
CAS:7205-98-3
Supplier:BroadPharm

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SMILES:c1(ccccc1)S(=O)(=O)CCl	
FORMULA: C7H7ClO2S
MASS: 190.6473
EXACT MASS: 189.9855281
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.9348     2.3672     2.9340     3.1229     2.8094     2.2109 
  Cl   8    2.9540     3.2661     3.8634     4.1524     3.9117     3.3231 
   S   9    1.1704     1.4679     2.0607     2.3565     2.1836     1.6360 
   O  10    1.7057     2.0601     2.6476     2.9054     2.6658     2.0834 
   O  11    1.0929     1.5903     2.1204     2.2646     1.9478     1.3516 

              C   7     Cl   8      S   9      O  10      O  11
              -------------------------------------------------------
   C   7    0.0000 
  Cl   8    1.1690     0.0000 
   S   9    0.9659     1.8067     0.0000 
   O  10    0.4384     1.2507     0.5979     0.0000 
   O  11    0.8646     1.9783     0.5979     0.7687     0.0000 



ATOMIC CHARGES
   C   1    0.1070614129
   C   2    0.0183890934
   C   3    0.0013178118
   C   4    0.0000798071
   C   5    0.0013178118
   C   6    0.0183890934
   C   7    0.2494808048
  Cl   8   -0.0854656940
   S   9    0.0242511271
   O  10   -0.1674106341
   O  11   -0.1674106341


BOND ANGLES
   6    1    9  Car  Car  So2    132.383
   2    1    6  Car  Car  Car    120.001
   2    1    9  Car  Car  So2    107.616
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    119.999
   8    7    9   Cl   C3  So2    115.291
   1    9    7  Car  So2   C3    129.582
   1    9   10  Car  So2   O2    147.623
   1    9   11  Car  So2   O2     67.617
   7    9   10   C3  So2   O2     18.041
   7    9   11   C3  So2   O2     61.965
  10    9   11   O2  So2   O2     80.006


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