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4-tert-butylbenzene-1-sulfonyl chloride
4-tert-butylbenzene-1-sulfonyl chloride ID: B187274
CAS:15084-51-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:S(=O)(=O)(c1ccc(C(C)(C)C)cc1)Cl	
FORMULA: C10H13ClO2S
MASS: 232.7270
EXACT MASS: 232.0324783
INTERATOMIC DISTANCES

              S   1      C   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.7504     0.0000 
   O   3    0.7504     1.0612     0.0000 
   O   4    0.7504     1.0612     1.5008     0.0000 
   C   5    2.9945     2.2441     3.0861     3.0881     0.0000 
   C   6    2.2512     1.5008     2.3730     2.3730     0.7432     0.0000 
  Cl   7    0.7504     1.5008     1.0612     1.0612     3.7449     3.0017 
   C   8    1.3000     0.7504     1.7967     1.1305     1.9795     1.2993 
   C   9    1.2993     0.7500     1.1297     1.7962     1.9776     1.3000 
   C  10    1.9857     1.3000     2.3412     1.8792     1.2951     0.7500 
   C  11    1.9849     1.2993     1.8783     2.3405     1.2917     0.7504 
   C  12    3.0881     2.3675     2.9945     3.3514     0.7504     1.0591 
   C  13    3.7449     2.9945     3.8185     3.8202     0.7504     1.4936 
   C  14    3.0861     2.3649     3.3477     2.9945     0.7504     1.0532 

             Cl   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   C   8    1.9857     0.0000 
   C   9    1.9849     1.2993     0.0000 
   C  10    2.7060     0.7504     1.5008     0.0000 
   C  11    2.7052     1.5000     0.7504     1.2993     0.0000 
   C  12    3.8202     2.3373     1.8722     1.7949     1.1238     0.0000 
   C  13    4.4953     2.6992     2.6980     1.9795     1.9776     1.0612 
   C  14    3.8185     1.8709     2.3330     1.1222     1.7890     1.5008 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.0612     0.0000 



ATOMIC CHARGES
   S   1    0.0808702259
   C   2    0.1222536268
   O   3   -0.1529098092
   O   4   -0.1529098092
   C   5    0.0189322044
   C   6   -0.0227199443
  Cl   7    0.0603202091
   C   8    0.0194507311
   C   9    0.0194507311
   C  10   -0.0029228084
   C  11   -0.0029228084
   C  12    0.0043691503
   C  13    0.0043691503
   C  14    0.0043691503


BOND ANGLES
   2    1    3  Car  So2   O2     90.000
   2    1    4  Car  So2   O2     90.000
   2    1    7  Car  So2   Cl    179.974
   3    1    4   O2  So2   O2    179.974
   3    1    7   O2  So2   Cl     90.000
   4    1    7   O2  So2   Cl     90.000
   1    2    8  So2  Car  Car    120.037
   1    2    9  So2  Car  Car    119.982
   8    2    9  Car  Car  Car    119.982
   6    5   12  Car   C3   C3     90.320
   6    5   13  Car   C3   C3    179.680
   6    5   14  Car   C3   C3     89.680
  12    5   13   C3   C3   C3     90.000
  12    5   14   C3   C3   C3    179.974
  13    5   14   C3   C3   C3     90.000
   5    6   11   C3  Car  Car    119.717
   5    6   10   C3  Car  Car    120.301
  10    6   11  Car  Car  Car    119.982
   2    8   10  Car  Car  Car    120.037
   2    9   11  Car  Car  Car    119.982
   6   10    8  Car  Car  Car    119.982
   6   11    9  Car  Car  Car    120.037


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