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methyl 5-(methylsulfonyl)furan-2-carboxylate
methyl 5-(methylsulfonyl)furan-2-carboxylate
ID: BP-12025
Supplier:BroadPharm

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SMILES:c1(ccc(o1)C(=O)OC)S(=O)(=O)C	
FORMULA: C7H8O5S
MASS: 204.2004
EXACT MASS: 204.0092444
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5999     0.0000 
   C   3    0.9707     0.5999     0.0000 
   C   4    0.9708     0.9708     0.6000     0.0000 
   O   5    0.6000     0.9708     0.9708     0.6000     0.0000 
   C   6    1.1393     1.4421     2.0073     2.1102     1.6627     0.0000 
   C   7    1.5505     1.5505     1.0674     0.5979     1.0673     2.6852 
   O   8    1.8332     1.9954     1.6025     1.0356     1.2500     2.9070 
   O   9    2.0759     1.9494     1.3762     1.1067     1.6485     3.2145 
   C  10    2.6465     2.5485     1.9759     1.6767     2.1743     3.7853 
   S  11    0.6008     1.0706     1.5536     1.5531     1.0693     0.5985 
   O  12    1.0688     1.6263     2.0332     1.8847     1.3049     0.8481 
   O  13    0.5733     1.1709     1.4425     1.2155     0.6280     1.1770 

              C   7      O   8      O   9      C  10      S  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.5979     0.0000 
   O   9    0.6000     0.9503     0.0000 
   C  10    1.1087     1.1889     0.6000     0.0000 
   S  11    2.1104     2.3095     2.6592     3.2169     0.0000 
   O  12    2.3651     2.4195     2.9527     3.4635     0.5980     0.0000 
   O  13    1.6887     1.7820     2.2754     2.7901     0.5980     0.6774 

              O  13
              -----------
   O  13    0.0000 



ATOMIC CHARGES
   C   1    0.2505037640
   C   2    0.0601529910
   C   3    0.0488246218
   C   4    0.2222018012
   O   5   -0.4299512458
   C   6    0.1852583761
   C   7    0.3764710701
   O   8   -0.2414323313
   O   9   -0.4392234012
   C  10    0.2560546381
   S  11    0.0424657465
   O  12   -0.1656630153
   O  13   -0.1656630153


BOND ANGLES
   5    1   11   O2  Car  So2    125.858
   2    1    5  Car  Car   O2    107.999
   2    1   11  Car  Car  So2    126.143
   1    2    3  Car  Car  Car    108.002
   2    3    4  Car  Car  Car    108.008
   3    4    7  Car  Car   C2    126.014
   5    4    7   O2  Car   C2    125.995
   3    4    5  Car  Car   O2    107.991
   1    5    4  Car   O2  Car    107.999
   4    7    8  Car   C2   O2    120.011
   4    7    9  Car   C2   O3    134.994
   8    7    9   O2   C2   O3    104.995
   7    9   10   C2   O3   C3    135.000
   1   11    6  Car  So2   C3    143.583
   1   11   12  Car  So2   O2    126.135
   1   11   13  Car  So2   O2     57.141
   6   11   12   C3  So2   O2     90.282
   6   11   13   C3  So2   O2    159.276
  12   11   13   O2  So2   O2     68.994


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