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Products Information


ID: 1701407930
Supplier:Focus Synthesis LLC.

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SMILES:S(=O)(=O)(N1CCC1CN)c1c(OC)cccc1	
FORMULA: C11H16N2O3S
MASS: 256.3213
EXACT MASS: 256.0881634
INTERATOMIC DISTANCES

              S   1      N   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    0.8249     0.0000 
   C   3    0.8249     1.6498     0.0000 
   C   4    1.5349     0.8310     2.3211     0.0000 
   C   5    1.5269     0.8309     2.3083     1.1709     0.0000 
   O   6    0.8249     1.1666     1.1696     1.4433     1.9975     0.0000 
   O   7    0.8291     1.1666     1.1696     1.9974     1.4227     1.6540 
   C   8    2.0000     1.1752     2.8249     0.8309     0.8250     2.1707 
   C   9    1.4211     2.1741     0.8242     2.6539     2.9420     1.2334 
   C  10    1.4237     2.1778     0.8161     2.9517     2.6435     1.9696 
   N  11    2.1577     2.0000     2.5799     2.6495     1.5285     2.9387 
   O  12    1.6437     2.1759     1.4290     2.3963     3.0049     1.0157 
   C  13    2.0005     1.5365     2.6443     2.0000     0.8291     2.6511 
   C  14    2.1690     2.9595     1.4203     3.4700     3.6943     2.0476 
   C  15    2.4546     3.0053     2.0967     3.1731     3.8350     1.8414 
   C  16    2.1712     2.9626     1.4164     3.7050     3.4595     2.5639 
   C  17    2.4663     3.2912     1.6414     3.9310     3.9186     2.6006 

              O   7      C   8      C   9      C  10      N  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.1538     0.0000 
   C   9    1.9754     3.3106     0.0000 
   C  10    1.2436     3.3067     1.4250     0.0000 
   N  11    1.4213     2.3108     3.3946     2.4165     0.0000 
   O  12    2.3997     3.1677     0.8195     2.1750     3.7927     0.0000 
   C  13    1.5231     1.5230     3.3927     2.7350     0.8310     3.6142 
   C  14    2.5705     4.1124     0.8166     1.6470     3.9452     1.4122 
   C  15    3.1711     3.9675     1.3074     2.7253     4.5827     0.8307 
   C  16    2.0576     4.1094     1.6485     0.8165     3.1358     2.4680 
   C  17    2.6059     4.4663     1.4293     1.4227     3.8385     2.1775 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    4.0642     0.0000 
   C  15    4.4395     1.4345     0.0000 
   C  16    3.5290     1.4375     2.7980     0.0000 
   C  17    4.1262     0.8367     2.2699     0.8269     0.0000 



ATOMIC CHARGES
   S   1    0.0661971751
   N   2   -0.1552434009
   C   3    0.1559063949
   C   4    0.0972930610
   C   5    0.0999902656
   O   6   -0.1526753448
   O   7   -0.1526753448
   C   8    0.0383780485
   C   9    0.1571868971
   C  10    0.0230220443
   N  11   -0.1298487649
   O  12   -0.4700735389
   C  13    0.1269534698
   C  14    0.0382906293
   C  15    0.2525286597
   C  16    0.0015743228
   C  17    0.0031954260


BOND ANGLES
   2    1    3   N3  So2  Car    179.708
   2    1    6   N3  So2   O2     90.000
   2    1    7   N3  So2   O2     89.708
   3    1    6  Car  So2   O2     90.292
   3    1    7  Car  So2   O2     90.000
   6    1    7   O2  So2   O2    179.708
   1    2    4  So2   N3   C3    135.932
   1    2    5  So2   N3   C3    134.482
   4    2    5   C3   N3   C3     89.586
   1    3    9  So2  Car  Car    119.025
   1    3   10  So2  Car  Car    120.354
   9    3   10  Car  Car  Car    120.621
   2    4    8   N3   C3   C3     90.005
   2    5    8   N3   C3   C3     90.413
   2    5   13   N3   C3   C3    135.519
   8    5   13   C3   C3   C3    134.067
   4    8    5   C3   C3   C3     89.996
   3    9   12  Car  Car   O3    120.762
   3    9   14  Car  Car  Car    119.902
  12    9   14   O3  Car  Car    119.336
   3   10   16  Car  Car  Car    120.354
   9   12   15  Car   O3   C3    104.787
   5   13   11   C3   C3   N3    134.066
   9   14   17  Car  Car  Car    119.651
  10   16   17  Car  Car  Car    119.923
  14   17   16  Car  Car  Car    119.549


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    6      0.026
   4    2    1    7    179.974
   5    2    1    3      0.026
   5    2    1    6    179.974
   5    2    1    7      0.026
   9    3    1    2    179.974
   9    3    1    6      0.026
   9    3    1    7    179.974
  10    3    1    2      0.026
  10    3    1    6    179.974
  10    3    1    7      0.026
   8    4    2    1    179.974
   8    4    2    5      0.026
   8    5    2    1    179.974
   8    5    2    4      0.026
  13    5    2    1      0.026
  13    5    2    4    179.974
   4    8    5    2      0.026
   4    8    5   13    179.974
  12    9    3    1      0.026
  12    9    3   10    179.974
  14    9    3    1    179.974
  14    9    3   10      0.026
  16   10    3    1    179.974
  16   10    3    9      0.026
  15   12    9    3    179.974
  15   12    9   14      0.026
  11   13    5    2      0.026
  11   13    5    8    179.974
  17   14    9    3      0.026
  17   14    9   12    179.974
  17   16   10    3      0.026
  14   17   16   10      0.026
   2    4    8    5      0.026
  16   17   14    9      0.026


CHIRAL ATOMS
  16   17   14    9      0.026