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4,6-Dichloro-2-(Methylsulfonyl)pyrimidine
4,6-Dichloro-2-(Methylsulfonyl)pyrimidine ID: B184482
CAS:4489-34-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(S(=O)(=O)C)nc(cc(n1)Cl)Cl	
FORMULA: C5H4Cl2N2O2S
MASS: 227.0685
EXACT MASS: 225.9370537
INTERATOMIC DISTANCES

              C   1      S   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    0.7500     0.0000 
   N   3    0.7463     1.2921     0.0000 
   N   4    0.7504     1.2993     1.3000     0.0000 
   C   5    1.2993     1.9845     1.5050     0.7500     0.0000 
   C   6    1.2993     1.9845     0.7583     1.5008     1.3000     0.0000 
   C   7    1.5000     2.2500     1.3044     1.3014     0.7541     0.7468 
   O   8    0.7483     0.7525     0.7375     1.4987     1.9818     1.4958 
   O   9    1.4494     0.7504     1.7880     2.0497     2.7251     2.5399 
  Cl  10    1.9787     2.5914     1.2993     2.2471     1.9842     0.7463 
  Cl  11    1.9854     2.6001     2.2539     1.3008     0.7489     1.9824 
   C  12    1.2993     0.7504     1.9787     1.5000     2.2500     2.5986 

              C   7      O   8      O   9     Cl  10     Cl  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.9791     0.0000 
   O   9    2.9236     1.0653     0.0000 
  Cl  10    1.2958     1.9727     3.0360     0.0000 
  Cl  11    1.3000     2.7022     3.3505     2.5958     0.0000 
   C  12    2.7053     1.5029     1.0612     3.2634     2.7074     0.0000 




ATOMIC CHARGES
   C   1    0.2738467172
   S   2    0.0441552956
   N   3   -0.1993052999
   N   4   -0.1993052999
   C   5    0.1436150117
   C   6    0.1436150117
   C   7    0.0616710217
   O   8   -0.1656355851
   O   9   -0.1656355851
  Cl  10   -0.0611570805
  Cl  11   -0.0611570805
   C  12    0.1852928730


BOND ANGLES
   2    1    3  So2  Car  Nar    119.430
   2    1    4  So2  Car  Nar    119.982
   3    1    4  Nar  Car  Nar    120.589
   1    2    8  Car  So2   O2     59.741
   1    2    9  Car  So2   O2    150.018
   1    2   12  Car  So2   C3    119.982
   8    2    9   O2  So2   O2     90.277
   8    2   12   O2  So2   C3    179.723
   9    2   12   O2  So2   C3     90.000
   1    3    6  Car  Nar  Car    119.430
   1    4    5  Car  Nar  Car    119.982
   4    5    7  Nar  Car  Car    119.822
   4    5   11  Nar  Car   Cl    120.421
   7    5   11  Car  Car   Cl    119.757
   3    6   10  Nar  Car   Cl    119.430
   3    6    7  Nar  Car  Car    120.143
   7    6   10  Car  Car   Cl    120.428
   5    7    6  Car  Car  Car    120.035


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