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Products Information


ID: 1701407904
Supplier:Focus Synthesis LLC.

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SMILES:S(=O)(=O)(c1c(snc1)C)O	
FORMULA: C4H5NO3S2
MASS: 179.2174
EXACT MASS: 178.9710850
INTERATOMIC DISTANCES

              S   1      C   2      C   3      N   4      S   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4947     0.8250     0.0000 
   N   4    2.1337     1.3420     1.3393     0.0000 
   S   5    2.1551     1.3435     0.8351     0.8226     0.0000 
   C   6    1.4531     0.8298     1.3384     0.8300     1.3396     0.0000 
   O   7    0.8216     1.1659     1.9886     2.1028     2.4212     1.2793 
   O   8    0.8245     1.1535     1.3452     2.4405     2.1661     1.9730 
   O   9    0.8186     1.6459     2.2583     2.9388     2.9649     2.2106 
   C  10    1.8408     1.4704     0.8212     2.1332     1.4718     2.1365 

              O   7      O   8      O   9      C  10
              --------------------------------------------
   O   7    0.0000 
   O   8    1.6459     0.0000 
   O   9    1.1701     1.1659     0.0000 
   C  10    2.5335     1.2877     2.4305     0.0000 



ATOMIC CHARGES
   S   1    0.1425832539
   C   2    0.1592689809
   C   3    0.0467016740
   N   4   -0.2064549231
   S   5    0.0100856157
   C   6    0.1284071697
   O   7   -0.1396118244
   O   8   -0.1396118244
   O   9   -0.0425637480
   C  10    0.0411956259


BOND ANGLES
   2    1    7  Car  Sac   O2     89.996
   2    1    8  Car  Sac   O2     88.582
   2    1    9  Car  Sac   O3    178.982
   7    1    8   O2  Sac   O2    178.578
   7    1    9   O2  Sac   O3     91.022
   8    1    9   O2  Sac   O3     90.400
   1    2    3  Sac  Car  Car    129.526
   1    2    6  Sac  Car  Car    122.522
   3    2    6  Car  Car  Car    107.952
   2    3    5  Car  Car   S2    108.050
   2    3   10  Car  Car   C3    126.549
   5    3   10   S2  Car   C3    125.401
   5    4    6   S2  Nar  Car    108.302
   3    5    4  Car   S2  Nar    107.789
   2    6    4  Car  Car  Nar    107.907


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