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methyl 2-(4-chlorosulfonylphenoxy)acetate
methyl 2-(4-chlorosulfonylphenoxy)acetate ID: AN-40271
CAS:56077-78-2
Supplier:AN PharmaTech Co Ltd

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SMILES:ClS(=O)(=O)c1ccc(OCC(=O)OC)cc1	22479292
FORMULA: C9H9ClO5S
MASS: 264.6828
EXACT MASS: 263.9859221
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    1.0000     0.0000 
   O   3    5.0000     4.0000     0.0000 
   O   4    1.4142     1.0000     4.1231     0.0000 
   O   5    1.4142     1.0000     4.1231     2.0000     0.0000 
   O   6    7.2111     6.2450     2.6457     6.5927     6.0445     0.0000 
   O   7    7.0000     6.0000     2.0000     6.0828     6.0828     1.7320 
   C   8    2.0000     1.0000     3.0000     1.4142     1.4142     5.2915 
   C   9    4.0000     3.0000     1.0000     3.1623     3.1623     3.4641 
   C  10    2.6457     1.7320     2.6457     2.3942     1.5060     4.5826 
   C  11    2.6458     1.7321     2.6458     1.5060     2.3942     5.1962 
   C  12    3.6055     2.6457     1.7320     3.1196     2.5036     3.6055 
   C  13    3.6056     2.6458     1.7321     2.5036     3.1197     4.3589 
   C  14    5.5678     4.5826     1.0000     4.8715     4.5020     1.7320 
   C  15    6.5574     5.5678     1.7320     5.8079     5.5016     1.0000 
   C  16    8.1853     7.2111     3.4641     7.5142     7.0382     1.0000 
   H  17    2.6008     1.8396     3.1407     2.6814     1.2564     4.8212 
   H  18    2.6009     1.8397     3.1408     1.2564     2.6815     5.7415 
   H  19    4.0601     3.1407     1.8396     3.6973     2.8387     3.2069 
   H  20    4.0601     3.1408     1.8397     2.8388     3.6974     4.4726 
   H  21    5.0342     4.0630     1.0812     4.4344     3.9182     2.1829 
   H  22    5.7988     4.8385     1.5968     5.2311     4.6323     1.4155 
   H  23    8.3386     7.3846     3.8121     7.7612     7.1294     1.1766 
   H  24    8.7923     7.8144     4.0130     8.0950     7.6551     1.6200 
   H  25    8.0769     7.0878     3.1995     7.3117     7.0009     1.1766 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    5.0000     0.0000 
   C   9    3.0000     2.0000     0.0000 
   C  10    4.5826     1.0000     1.7320     0.0000 
   C  11    4.5826     1.0001     1.7321     1.7321     0.0000 
   C  12    3.6055     1.7320     1.0000     1.0000     2.0000     0.0000 
   C  13    3.6056     1.7321     1.0001     2.0000     1.0000     1.7321 
   C  14    1.7320     3.6055     1.7320     3.0000     3.4641     2.0000 
   C  15    1.0000     4.5826     2.6457     4.0000     4.3589     3.0000 
   C  16    2.0000     6.2450     4.3589     5.5678     6.0828     4.5826 
   H  17    5.0104     1.4157     2.2900     0.6200     2.2901     1.4158 
   H  18    5.0104     1.4158     2.2901     2.2901     0.6200     2.6200 
   H  19    3.4849     2.2900     1.4157     1.4158     2.6200     0.6200 
   H  20    3.4849     2.2901     1.4158     2.6200     1.4158     2.2901 
   H  21    2.3451     3.1102     1.4155     2.4267     3.1022     1.4332 
   H  22    2.0295     3.8982     2.1829     3.1671     3.8918     2.1944 
   H  23    2.5558     6.4445     4.6402     5.6972     6.3723     4.7390 
   H  24    2.3715     6.8428     4.9340     6.1810     6.6486     5.1927 
   H  25    1.4955     6.1022     4.1517     5.5055     5.8449     4.5067 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6458     0.0000 
   C  15    3.4641     1.0000     0.0000 
   C  16    5.1962     2.6457     1.7320     0.0000 
   H  17    2.6200     3.3533     4.3433     5.8193     0.0000 
   H  18    1.4158     4.0130     4.8708     6.6018     2.8059     0.0000 
   H  19    2.2901     1.7732     2.7431     4.2029     1.6200     3.2400 
   H  20    0.6200     2.8292     3.5192     5.2330     3.2400     1.6200 
   H  21    2.4059     0.6200     1.5967     3.1512     2.7467     3.6870 
   H  22    3.1513     0.6200     1.0812     2.4059     3.4185     4.4691 
   H  23    5.5323     2.9083     2.1114     0.6200     5.8870     6.9178 
   H  24    5.7415     3.2380     2.2901     0.6200     6.4384     7.1535 
   H  25    4.9156     2.5121     1.5200     0.6200     5.8173     6.3310 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    1.1541     2.7169     0.0000 
   H  22    1.7992     3.3947     0.7971     0.0000 
   H  23    4.2961     5.6264     3.3355     2.5474     0.0000 
   H  24    4.8212     5.7415     3.7599     3.0231     0.8768     0.0000 
   H  25    4.2001     4.8869     3.0828     2.4199     1.2400     0.8768 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
  Cl   1    0.0602793180
   S   2    0.0796749550
   O   3   -0.4807949144
   O   4   -0.1529472406
   O   5   -0.1529472406
   O   6   -0.4655740169
   O   7   -0.2469966356
   C   8    0.1058217881
   C   9    0.1214127522
   C  10   -0.0320210657
   C  11   -0.0320210657
   C  12   -0.0180786828
   C  13   -0.0180786828
   C  14    0.1858347693
   C  15    0.3448629700
   C  16    0.0817695772
   H  17    0.0638051768
   H  18    0.0638051768
   H  19    0.0654571943
   H  20    0.0654571943
   H  21    0.0815060690
   H  22    0.0815060690
   H  23    0.0660888451
   H  24    0.0660888451
   H  25    0.0660888451


BOND ANGLES
   1    2    4   Cl  So2   O2     90.000
   1    2    5   Cl  So2   O2     90.000
   1    2    8   Cl  So2  Car    179.974
   4    2    5   O2  So2   O2    179.974
   4    2    8   O2  So2  Car     90.000
   5    2    8   O2  So2  Car     90.000
   9    3   14  Car   O3   C3    120.001
  15    6   16   C2   O3   C3    120.001
   2    8   10  So2  Car  Car    120.001
   2    8   11  So2  Car  Car    119.998
  10    8   11  Car  Car  Car    120.001
   3    9   12   O3  Car  Car    120.001
   3    9   13   O3  Car  Car    119.998
  12    9   13  Car  Car  Car    120.001
   8   10   12  Car  Car  Car    120.001
   8   10   17  Car  Car   HC    119.998
  12   10   17  Car  Car   HC    120.002
   8   11   13  Car  Car  Car    119.998
   8   11   18  Car  Car   HC    120.000
  13   11   18  Car  Car   HC    120.002
   9   12   10  Car  Car  Car    120.001
   9   12   19  Car  Car   HC    119.998
  10   12   19  Car  Car   HC    120.002
   9   13   11  Car  Car  Car    119.998
   9   13   20  Car  Car   HC    120.000
  11   13   20  Car  Car   HC    120.002
   3   14   15   O3   C3   C2    120.001
   3   14   21   O3   C3   HC     79.995
   3   14   22   O3   C3   HC    160.002
  15   14   21   C2   C3   HC    160.004
  15   14   22   C2   C3   HC     79.997
  21   14   22   HC   C3   HC     80.007
   6   15    7   O3   C2   O2    119.999
   6   15   14   O3   C2   C3    120.001
   7   15   14   O2   C2   C3    120.001
   6   16   23   O3   C3   HC     90.000
   6   16   24   O3   C3   HC    179.974
   6   16   25   O3   C3   HC     90.000
  23   16   24   HC   C3   HC     90.000
  23   16   25   HC   C3   HC    179.974
  24   16   25   HC   C3   HC     90.000


TORSION ANGLES
   1    2    8   10    180.000
   1    2    8   11    180.000
   4    2    8   10    179.974
   4    2    8   11      0.026
   5    2    8   10      0.026
   5    2    8   11    179.974
  14    3    9   12      0.026
  14    3    9   13    179.974
   9    3   14   15    179.974
   9    3   14   21      0.026
   9    3   14   22      0.026
  16    6   15    7      0.026
  16    6   15   14    179.974
  15    6   16   23    179.974
  15    6   16   24    180.000
  15    6   16   25      0.026
   2    8   10   12    179.974
   2    8   10   17      0.026
  11    8   10   12      0.026
  11    8   10   17    179.974
   2    8   11   13    179.974
   2    8   11   18      0.026
  10    8   11   13      0.026
  10    8   11   18    179.974
   3    9   12   10    179.974
   3    9   12   19      0.026
  13    9   12   10      0.026
  13    9   12   19    179.974
   3    9   13   11    179.974
   3    9   13   20      0.026
  12    9   13   11      0.026
  12    9   13   20    179.974
   8   10   12    9      0.026
   8   10   12   19    179.974
  17   10   12    9    179.974
  17   10   12   19      0.026
   8   11   13    9      0.026
   8   11   13   20    179.974
  18   11   13    9    179.974
  18   11   13   20      0.026
   3   14   15    6    179.974
   3   14   15    7      0.026
  21   14   15    6      0.026
  21   14   15    7    179.974
  22   14   15    6      0.026
  22   14   15    7    179.974