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4-METHOXYBENZENESULFONYL CHLORIDE
4-METHOXYBENZENESULFONYL CHLORIDE
ID: BP-11911
CAS:98-68-0
Supplier:BroadPharm

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SMILES:S(=O)(=O)(c1ccc(cc1)OC)Cl	
FORMULA: C7H7ClO3S
MASS: 206.6467
EXACT MASS: 205.9804428
INTERATOMIC DISTANCES

              S   1      C   2      O   3      O   4     Cl   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    1.4340     0.0000 
   O   3    1.4419     2.2737     0.0000 
   O   4    1.4493     2.8750     1.9372     0.0000 
  Cl   5    1.4251     1.9468     2.8553     1.9519     0.0000 
   C   6    2.4786     1.4414     3.6440     3.7166     2.0375     0.0000 
   C   7    2.4911     1.4226     2.5422     3.8816     3.3523     2.4743 
   C   8    4.2971     2.8632     4.8745     5.7324     4.4143     2.4815 
   C   9    3.7815     2.4805     4.7458     5.1028     3.4571     1.4234 
   C  10    3.7867     2.4673     3.9600     5.2208     4.3606     2.8534 
   O  11    5.7377     4.3039     6.2719     7.1717     5.7934     3.7938 
   C  12    6.5794     5.1736     6.8427     8.0282     6.8740     4.9677 

              C   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4659     0.0000 
   C   9    2.8532     1.4429     0.0000 
   C  10    1.4192     1.4204     2.4739     0.0000 
   O  11    3.7869     1.4407     2.4931     2.4877     0.0000 
   C  12    4.3031     2.4863     3.8009     2.8839     1.4294     0.0000 




ATOMIC CHARGES
   S   1    0.0808730974
   C   2    0.1224733187
   O   3   -0.1529097980
   O   4   -0.1529097980
  Cl   5    0.0603202213
   C   6    0.0228851688
   C   7    0.0228851688
   C   8    0.1388146425
   C   9    0.0382636635
   C  10    0.0382636635
   O  11   -0.4714259252
   C  12    0.2524665768


BOND ANGLES
   2    1    3  Car  So2   O2    104.483
   2    1    4  Car  So2   O2    171.375
   2    1    5  Car  So2   Cl     85.835
   3    1    4   O2  So2   O2     84.142
   3    1    5   O2  So2   Cl    169.682
   4    1    5   O2  So2   Cl     85.541
   1    2    6  So2  Car  Car    119.083
   1    2    7  So2  Car  Car    121.396
   6    2    7  Car  Car  Car    119.520
   2    6    9  Car  Car  Car    119.959
   2    7   10  Car  Car  Car    120.504
  10    8   11  Car  Car   O3    120.795
   9    8   10  Car  Car  Car    119.534
   9    8   11  Car  Car   O3    119.672
   6    9    8  Car  Car  Car    119.936
   7   10    8  Car  Car  Car    120.546
   8   11   12  Car   O3   C3    120.060


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