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1-(chloromethylsulfonyl)-4-methylbenzene
1-(chloromethylsulfonyl)-4-methylbenzene
ID: BP-11940
CAS:7569-26-8
Supplier:BroadPharm

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SMILES:c1c(ccc(c1)S(=O)(=O)CCl)C	
FORMULA: C8H9ClO2S
MASS: 204.6739
EXACT MASS: 204.0011782
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5999     0.0000 
   C   3    1.0391     0.6000     0.0000 
   C   4    1.1999     1.0392     0.6000     0.0000 
   C   5    1.0392     1.1999     1.0391     0.5999     0.0000 
   C   6    0.6000     1.0391     1.1999     1.0391     0.6000     0.0000 
   C   7    1.0374     0.5979     1.0374     1.5854     1.7979     1.5854 
   S   8    2.0782     2.1631     1.7997     1.1998     1.0390     1.5872 
   C   9    2.5319     2.6987     2.3802     1.7821     1.5177     1.9801 
   O  10    1.7021     1.6597     1.2284     0.6369     0.7404     1.3394 
   O  11    2.5305     2.5022     2.0337     1.4676     1.5154     2.1026 
  Cl  12    3.0827     3.1923     2.8077     2.2110     2.0497     2.5511 

              C   7      S   8      C   9      O  10      O  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   S   8    2.7472     0.0000 
   C   9    3.2922     0.5972     0.0000 
   O  10    2.2202     0.5990     1.1961     0.0000 
   O  11    3.0514     0.5912     0.8458     0.8458     0.0000 
  Cl  12    3.7749     1.0293     0.5953     1.5802     0.8995     0.0000 




ATOMIC CHARGES
   C   1   -0.0029382998
   C   2   -0.0217708079
   C   3   -0.0029382998
   C   4    0.0180667381
   C   5    0.1070415594
   C   6    0.0180667381
   C   7    0.0310276592
   S   8    0.0242508733
   C   9    0.2494808035
   O  10   -0.1674106351
   O  11   -0.1674106351
  Cl  12   -0.0854656940


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    7  Car  Car   C3    120.004
   3    2    7  Car  Car   C3    119.995
   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
   4    5    8  Car  Car  So2     90.000
   6    5    8  Car  Car  So2    149.999
   1    6    5  Car  Car  Car    119.999
   9    8   10   C3  So2   O2    178.686
   9    8   11   C3  So2   O2     90.747
   5    8    9  Car  So2   C3    134.342
  10    8   11   O2  So2   O2     90.567
   5    8   10  Car  So2   O2     44.344
   5    8   11  Car  So2   O2    134.911
   8    9   12  So2   C3   Cl    119.339


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