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3-acetamidobenzene-1-sulfonyl chloride
3-acetamidobenzene-1-sulfonyl chloride
ID: BP-12065
CAS:23905-46-6
Supplier:BroadPharm

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SMILES:S(=O)(=O)(c1cc(NC(=O)C)ccc1)Cl	
FORMULA: C8H8ClNO3S
MASS: 233.6720
EXACT MASS: 232.9913418
INTERATOMIC DISTANCES

              S   1      C   2      C   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4321     0.8305     0.0000 
   O   4    0.8333     1.1726     1.2426     0.0000 
   O   5    0.8250     1.1667     1.9801     1.6583     0.0000 
   C   6    3.5945     2.8559     2.1794     3.3526     3.9941     0.0000 
   N   7    2.8559     2.1802     1.4238     2.5447     3.3449     0.8250 
  Cl   8    0.8208     1.6458     2.1809     1.1697     1.1638     4.3602 
   C   9    2.1848     1.4321     0.8250     2.0656     2.5775     1.4238 
   O  10    4.2880     3.5975     2.8559     3.9377     4.7548     0.8305 
   C  11    1.4280     0.8233     1.4333     1.9801     1.2426     2.9703 
   C  12    2.1821     1.4280     1.6538     2.5775     2.0656     2.4699 
   C  13    3.7818     2.9761     2.4750     3.7142     4.0215     0.8161 
   C  14    2.4750     1.6500     1.4321     2.6115     2.6089     1.6466 

              N   7     Cl   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
  Cl   8    3.5907     0.0000 
   C   9    0.8161     2.9720     0.0000 
   O  10    1.4321     5.0155     2.1802     0.0000 
   C  11    2.4699     2.1781     1.6538     3.7809     0.0000 
   C  12    2.1769     2.9700     1.4333     3.3004     0.8250     0.0000 
   C  13    1.4238     4.5902     1.6500     1.4250     2.8601     2.1856 
   C  14    1.4250     3.2958     0.8305     2.4771     1.4280     0.8233 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.4321     0.0000 



ATOMIC CHARGES
   S   1    0.0809129786
   C   2    0.1235675632
   C   3    0.0363604880
   O   4   -0.1529092797
   O   5   -0.1529092797
   C   6    0.2460612111
   N   7   -0.1791585096
  Cl   8    0.0603207863
   C   9    0.0746916736
   O  10   -0.2729716026
   C  11    0.0198596240
   C  12    0.0026984801
   C  13    0.0967972556
   C  14    0.0166786110


BOND ANGLES
   2    1    4  Car  So2   O2     90.000
   2    1    5  Car  So2   O2     90.000
   2    1    8  Car  So2   Cl    179.974
   4    1    5   O2  So2   O2    179.974
   4    1    8   O2  So2   Cl     90.000
   5    1    8   O2  So2   Cl     90.000
   1    2    3  So2  Car  Car    119.782
   1    2   11  So2  Car  Car    120.069
   3    2   11  Car  Car  Car    120.150
   2    3    9  Car  Car  Car    119.782
   7    6   10  Nam   C2   O2    119.782
   7    6   13  Nam   C2   C3    120.361
  10    6   13   O2   C2   C3    119.858
   6    7    9   C2  Nam  Car    120.361
   3    9    7  Car  Car  Nam    120.361
   7    9   14  Nam  Car  Car    119.858
   3    9   14  Car  Car  Car    119.782
   2   11   12  Car  Car  Car    120.069
  11   12   14  Car  Car  Car    120.069
   9   14   12  Car  Car  Car    120.150


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