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(4-Chlorosulfonyl-phenyl)-carbamic acid ethyl ester
(4-Chlorosulfonyl-phenyl)-carbamic acid ethyl ester
ID: BP-12071
Supplier:BroadPharm

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SMILES:S(=O)(=O)(c1ccc(NC(=O)OCC)cc1)Cl	
FORMULA: C9H10ClNO4S
MASS: 263.6980
EXACT MASS: 263.0019065
INTERATOMIC DISTANCES

              S   1      C   2      C   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    2.7595     0.0000 
   C   3    0.6024     2.1709     0.0000 
   O   4    0.6000     2.8851     0.8137     0.0000 
   O   5    0.6021     3.3615     1.2002     0.8134     0.0000 
   N   6    2.4063     0.6069     1.8039     2.4292     3.0013     0.0000 
  Cl   7    0.6042     2.8651     0.9560     1.1996     0.8138     2.6276 
   O   8    2.6237     0.6016     2.0845     2.8715     3.2118     1.0460 
   C   9    1.0401     2.0885     0.6003     0.8529     1.5515     1.5924 
   C  10    1.0423     1.8069     0.6011     1.4063     1.6205     1.5924 
   C  11    1.8069     1.0423     1.2046     1.8554     2.4026     0.5993 
   O  12    3.3492     0.5994     2.7556     3.4437     3.9512     1.0423 
   C  13    1.5901     1.5951     1.0400     1.4537     2.1375     1.0412 
   C  14    1.5887     1.2086     1.0382     1.8312     2.1848     1.0459 
   C  15    3.7558     1.0382     3.1813     3.9173     4.3546     1.5932 
   C  16    4.3377     1.5882     3.7555     4.4709     4.9384     2.0845 

             Cl   7      O   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   O   8    2.6032     0.0000 
   C   9    1.5277     2.1717     0.0000 
   C  10    1.0594     1.5927     1.0419     0.0000 
   C  11    2.0465     1.2022     1.0462     1.0430     0.0000 
   O  12    3.4644     1.0431     2.6230     2.4063     1.5883     0.0000 
   C  13    1.9917     1.8062     0.6023     1.2019     0.6039     2.0834 
   C  14    1.6570     1.0462     1.2021     0.5983     0.6027     1.8080 
   C  15    3.7909     1.2006     3.1267     2.7553     2.0805     0.6041 
   C  16    4.3900     1.8039     3.6601     3.3491     2.6189     1.0422 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.0409     0.0000 
   C  15    2.6222     2.1709     0.0000 
   C  16    3.1256     2.7597     0.6033     0.0000 



ATOMIC CHARGES
   S   1    0.0808715762
   C   2    0.4254177159
   C   3    0.1223577558
   O   4   -0.1529098040
   O   5   -0.1529098040
   N   6   -0.1424384048
  Cl   7    0.0603202148
   O   8   -0.2241819700
   C   9    0.0211093525
   C  10    0.0211093525
   C  11    0.0767851152
   O  12   -0.4333098103
   C  13    0.0180724398
   C  14    0.0180724398
   C  15    0.2103019672
   C  16    0.0513318633


BOND ANGLES
   3    1    4  Car  So2   O2     85.175
   3    1    5  Car  So2   O2    170.344
   3    1    7  Car  So2   Cl    104.808
   4    1    5   O2  So2   O2     85.169
   4    1    7   O2  So2   Cl    170.017
   5    1    7   O2  So2   Cl     84.848
   6    2    8  Nam   C2   O2    119.882
   6    2   12  Nam   C2   O3    119.538
   8    2   12   O2   C2   O3    120.580
   1    3    9  So2  Car  Car    119.708
   1    3   10  So2  Car  Car    120.015
   9    3   10  Car  Car  Car    120.278
   2    6   11   C2  Nam  Car    119.547
   3    9   13  Car  Car  Car    119.710
   3   10   14  Car  Car  Car    119.914
   6   11   13  Nam  Car  Car    119.826
   6   11   14  Nam  Car  Car    120.946
  13   11   14  Car  Car  Car    119.228
   2   12   15   C2   O3   C3    119.247
   9   13   11  Car  Car  Car    120.303
  10   14   11  Car  Car  Car    120.567
  12   15   16   O3   C3   C3    119.347


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