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2,5-Dichlorothiophene-3-sulfonyl chloride
2,5-Dichlorothiophene-3-sulfonyl chloride
ID: BP-12195
CAS:56946-83-9
Supplier:BroadPharm

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SMILES:c1(c(cc(s1)Cl)S(=O)(=O)Cl)Cl	
FORMULA: C4HCl3O2S2
MASS: 251.5385
EXACT MASS: 249.8483543
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      S   5      S   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2501     0.0000 
   C   3    2.0225     1.2500     0.0000 
   C   4    2.0226     2.0226     1.2500     0.0000 
   S   5    1.2500     2.0226     2.0225     1.2500     0.0000 
   S   6    2.2276     1.2500     2.2275     3.2346     3.2346     0.0000 
   O   7    1.9991     1.7678     3.0087     3.6861     3.2346     1.2500 
   O   8    3.0088     1.7678     1.9991     3.2346     3.6861     1.2500 
  Cl   9    3.3892     2.5000     3.3892     4.4675     4.4675     1.2500 
  Cl  10    3.2345     3.2346     2.2275     1.2500     2.2275     4.4002 
  Cl  11    1.2500     2.2275     3.2345     3.2345     2.2275     2.7195 

              O   7      O   8     Cl   9     Cl  10     Cl  11
              -------------------------------------------------------
   O   7    0.0000 
   O   8    2.5000     0.0000 
  Cl   9    1.7678     1.7678     0.0000 
  Cl  10    4.9319     4.1863     5.6024     0.0000 
  Cl  11    1.8595     3.8024     3.5992     4.4002     0.0000 



ATOMIC CHARGES
   C   1    0.1062025622
   C   2    0.1401739678
   C   3    0.0391465308
   C   4    0.0891188612
   S   5   -0.0626681839
   S   6    0.0822125459
   O   7   -0.1528671979
   O   8   -0.1528671979
  Cl   9    0.0603667598
  Cl  10   -0.0750888067
  Cl  11   -0.0737298413


BOND ANGLES
   2    1    5  Car  Car   S2    108.000
   2    1   11  Car  Car   Cl    125.997
   5    1   11   S2  Car   Cl    126.003
   1    2    3  Car  Car  Car    107.994
   1    2    6  Car  Car  So2    126.002
   3    2    6  Car  Car  So2    126.004
   2    3    4  Car  Car  Car    108.007
   3    4    5  Car  Car   S2    107.997
   3    4   10  Car  Car   Cl    126.005
   5    4   10   S2  Car   Cl    125.998
   1    5    4  Car   S2  Car    108.002
   7    6    8   O2  So2   O2    179.974
   7    6    9   O2  So2   Cl     90.000
   2    6    7  Car  So2   O2     90.000
   8    6    9   O2  So2   Cl     90.000
   2    6    8  Car  So2   O2     90.000
   2    6    9  Car  So2   Cl    179.974


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