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2,4-dimethoxybenzenesulfonyl chloride
2,4-dimethoxybenzenesulfonyl chloride
ID: BP-11208
CAS:63624-28-2
Supplier:BroadPharm

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SMILES:S(=O)(=O)(c1c(cc(cc1)OC)OC)Cl	
FORMULA: C8H9ClO4S
MASS: 236.6727
EXACT MASS: 235.9910074
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    2.1654     1.2507     0.0000 
   C   4    2.1634     1.2471     2.1625     0.0000 
   C   5    3.3074     2.1654     1.2500     2.4978     0.0000 
   O   6    1.2500     1.7678     2.9933     1.8828     3.9000     0.0000 
   O   7    1.2500     1.7678     1.8824     2.9901     3.1294     2.5000 
  Cl   8    1.2500     2.5000     3.3074     3.3061     4.5071     1.7678 
   C   9    3.7500     2.5000     2.1654     2.1634     1.2507     3.9528 
   C  10    3.3061     2.1634     2.4978     1.2500     2.1625     3.1297 
   O  11    2.4978     2.1625     1.2471     3.3014     2.1634     3.6342 
   O  12    5.0000     3.7500     3.3074     3.3061     2.1654     5.1539 
   C  13    3.7521     3.3096     2.1667     4.3292     2.5014     4.8750 
   C  14    5.7276     4.5061     4.3288     3.7500     3.3055     5.6276 

              O   7     Cl   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
  Cl   8    1.7678     0.0000 
   C   9    3.9528     5.0000     0.0000 
   C  10    3.8975     4.5061     1.2471     0.0000 
   O  11    1.5476     3.3055     3.3055     3.7449     0.0000 
   O  12    5.1539     6.2500     1.2500     2.1634     4.3288     0.0000 
   C  13    2.7415     4.5087     3.7521     4.5060     1.2543     4.5087 
   C  14    6.0882     6.9592     2.1634     2.5000     5.4451     1.2471 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    5.7275     0.0000 



ATOMIC CHARGES
   S   1    0.0837726270
   C   2    0.1561904425
   C   3    0.1600860415
   C   4    0.0259982727
   C   5    0.0751313741
   O   6   -0.1528121486
   O   7   -0.1528121486
  Cl   8    0.0604269069
   C   9    0.1418454107
   C  10    0.0384720779
   O  11   -0.4699757016
   O  12   -0.4713222022
   C  13    0.2525305014
   C  14    0.2524685463


BOND ANGLES
   2    1    6  Car  So2   O2     90.000
   2    1    7  Car  So2   O2     90.000
   2    1    8  Car  So2   Cl    179.974
   6    1    7   O2  So2   O2    179.974
   6    1    8   O2  So2   Cl     90.000
   7    1    8   O2  So2   Cl     90.000
   1    2    3  So2  Car  Car    119.982
   1    2    4  So2  Car  Car    120.077
   3    2    4  Car  Car  Car    119.941
   2    3    5  Car  Car  Car    119.982
   2    3   11  Car  Car   O3    119.941
   5    3   11  Car  Car   O3    120.077
   2    4   10  Car  Car  Car    120.077
   3    5    9  Car  Car  Car    119.982
  10    9   12  Car  Car   O3    120.077
   5    9   10  Car  Car  Car    119.941
   5    9   12  Car  Car   O3    119.982
   4   10    9  Car  Car  Car    120.077
   3   11   13  Car   O3   C3    120.037
   9   12   14  Car   O3   C3    120.077


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