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4-acetamido-3-chlorobenzene-1-sulfonyl chloride
4-acetamido-3-chlorobenzene-1-sulfonyl chloride
ID: BP-12059
CAS:16761-18-5
Supplier:BroadPharm

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SMILES:S(=O)(=O)(c1cc(c(NC(=O)C)cc1)Cl)Cl	
FORMULA: C8H7Cl2NO3S
MASS: 268.1171
EXACT MASS: 266.9523694
INTERATOMIC DISTANCES

              S   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.6166     0.0000 
   C   3    1.0542     0.6010     0.0000 
   N   4    2.4166     1.8000     1.5878     0.0000 
   C   5    1.8250     1.2084     1.0471     0.5916     0.0000 
   C   6    1.5957     1.0326     0.5917     1.0470     0.6095     0.0000 
   O   7    0.6083     0.8662     0.9208     2.4920     1.9237     1.5108 
   O   8    0.6000     0.8603     1.4479     2.4900     1.9211     1.8791 
   C   9    2.7564     2.1536     2.0683     0.5897     1.0212     1.5836 
  Cl  10    0.5917     1.2083     1.5957     3.0083     2.4167     2.1636 
   C  11    1.0501     0.5938     1.0333     1.5851     1.0430     1.1907 
   C  12    1.5930     1.0285     1.1907     1.0429     0.6025     1.0333 
   O  13    3.3643     2.7565     2.6207     1.0430     1.5851     2.0900 
  Cl  14    2.1097     1.6063     1.0555     1.2124     1.0583     0.6239 
   C  15    2.6349     2.0839     2.1720     1.0500     1.2052     1.8145 

              O   7      O   8      C   9     Cl  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.2083     0.0000 
   C   9    2.9311     2.7097     0.0000 
  Cl  10    0.8486     0.8427     3.3396     0.0000 
   C  11    1.4479     0.9208     1.7917     1.5930     0.0000 
   C  12    1.8791     1.5108     1.2000     2.1616     0.5917     0.0000 
   O  13    3.5088     3.3262     0.6167     3.9501     2.4084     1.8167 
  Cl  14    1.8797     2.4659     1.8021     2.6383     1.8146     1.6024 
   C  15    2.9309     2.4581     0.6116     3.1863     1.5934     1.0554 

              O  13     Cl  14      C  15
              ---------------------------------
   O  13    0.0000 
  Cl  14    2.1720     0.0000 
   C  15    1.0555     2.1897     0.0000 



ATOMIC CHARGES
   S   1    0.0808984878
   C   2    0.1231980479
   C   3    0.0324754135
   N   4   -0.1783425102
   C   5    0.0839533182
   C   6    0.0742692602
   O   7   -0.1529094732
   O   8   -0.1529094732
   C   9    0.2460851134
  Cl  10    0.0603205753
   C  11    0.0211628995
   C  12    0.0188184429
   O  13   -0.2729712726
  Cl  14   -0.0808464256
   C  15    0.0967975963


BOND ANGLES
   2    1    7  Car  So2   O2     90.000
   2    1    8  Car  So2   O2     90.000
   2    1   10  Car  So2   Cl    179.974
   7    1    8   O2  So2   O2    179.974
   7    1   10   O2  So2   Cl     90.000
   8    1   10   O2  So2   Cl     90.000
   1    2    3  So2  Car  Car    119.944
   1    2   11  So2  Car  Car    120.343
   3    2   11  Car  Car  Car    119.713
   2    3    6  Car  Car  Car    119.944
   5    4    9  Car  Nam   C2    119.647
   4    5   12  Nam  Car  Car    121.714
   4    5    6  Nam  Car  Car    121.304
   6    5   12  Car  Car  Car    116.982
   3    6   14  Car  Car   Cl    120.507
   3    6    5  Car  Car  Car    121.304
   5    6   14  Car  Car   Cl    118.189
   4    9   13  Nam   C2   O2    119.647
   4    9   15  Nam   C2   C3    121.864
  13    9   15   O2   C2   C3    118.489
   2   11   12  Car  Car  Car    120.343
   5   12   11  Car  Car  Car    121.714


TORSION ANGLES
   3    2    1    7      0.026
   3    2    1    8    179.974
   3    2    1   10    180.000
  11    2    1    7    179.974
  11    2    1    8      0.026
  11    2    1   10    180.000
   6    3    2    1    179.974
   6    3    2   11      0.026
   9    4    5   12      0.026
   9    4    5    6    179.974
   4    5   12   11    179.974
   6    5   12   11      0.026
  14    6    3    2    179.974
   5    6    3    2      0.026
  13    9    4    5    179.974
  15    9    4    5      0.026
  12   11    2    1    179.974
  12   11    2    3      0.026
   5   12   11    2      0.026
   4    5    6    3    179.974
   4    5    6   14      0.026
  12    5    6    3      0.026
  12    5    6   14    179.974