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2-(Trifluoromethoxy)benzenesulfonyl chloride
2-(Trifluoromethoxy)benzenesulfonyl chloride ID: API-28997
CAS:103008-51-1
Supplier:APIchem

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SMILES:ClS(=O)(=O)c1c(OC(F)(F)F)cccc1	ChemMol.com
FORMULA: C7H4ClF3O3S
MASS: 260.6181
EXACT MASS: 259.9521773
INTERATOMIC DISTANCES

             Cl   1      S   2      F   3      F   4      F   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    1.0000     0.0000 
   F   3    4.5826     4.0000     0.0000 
   F   4    3.5026     3.1623     1.4142     0.0000 
   F   5    3.9664     3.1623     1.4142     2.0000     0.0000 
   O   6    2.6458     2.0000     2.0000     1.4142     1.4142     0.0000 
   O   7    1.4142     1.0000     4.8916     4.1469     3.8982     2.9094 
   O   8    1.4142     1.0000     3.1736     2.1918     2.6084     1.2393 
   C   9    2.0000     1.0000     3.6055     3.1196     2.5036     1.7321 
   C  10    2.6457     1.7320     2.6458     2.3942     1.5060     1.0001 
   C  11    2.6457     1.7320     4.3589     4.0576     3.0880     2.6458 
   C  12    3.6055     2.6457     2.6458     2.9093     1.2394     1.7321 
   C  13    3.6055     2.6457     4.3589     4.3813     2.9671     3.0000 
   C  14    4.0000     3.0000     3.6055     3.8982     2.1918     2.6458 
   C  15    3.6056     3.0000     1.0000     1.0000     1.0000     1.0000 
   H  16    2.6009     1.8397     4.9340     4.5353     3.6933     3.1409 
   H  17    4.0601     3.1408     2.2146     2.7583     0.8248     1.8397 
   H  18    4.0601     3.1408     4.9340     4.9995     3.5291     3.6201 
   H  19    4.6200     3.6200     3.8242     4.3028     2.4443     3.1408 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.0000     0.0000 
   C   9    1.4142     1.4142     0.0000 
   C  10    2.3942     1.5060     1.0000     0.0000 
   C  11    1.5060     2.3942     1.0000     1.7320     0.0000 
   C  12    3.1196     2.5036     1.7320     1.0000     2.0000     0.0000 
   C  13    2.5036     3.1196     1.7320     2.0000     1.0000     1.7320 
   C  14    3.1623     3.1623     2.0000     1.7320     1.7320     1.0000 
   C  15    3.8982     2.1918     2.6458     1.7321     3.4641     2.0000 
   H  16    1.2564     2.6815     1.4158     2.2901     0.6201     2.6200 
   H  17    3.6974     2.8388     2.2901     1.4158     2.6200     0.6201 
   H  18    2.8388     3.6974     2.2901     2.6200     1.4158     2.2901 
   H  19    3.7556     3.7556     2.6200     2.2901     2.2901     1.4158 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    3.6055     3.0000     0.0000 
   H  16    1.4158     2.2901     4.0131     0.0000 
   H  17    2.2901     1.4158     1.7732     3.2401     0.0000 
   H  18    0.6201     1.4158     4.2101     1.6200     2.8060     0.0000 
   H  19    1.4158     0.6200     3.3533     2.8059     1.6200     1.6200 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
  Cl   1    0.0604059935
   S   2    0.0831486663
   F   3   -0.1328104209
   F   4   -0.1328104209
   F   5   -0.1328104209
   O   6   -0.4037513216
   O   7   -0.1528312932
   O   8   -0.1528312932
   C   9    0.1473142945
   C  10    0.1561055032
   C  11   -0.0318549440
   C  12   -0.0176694028
   C  13   -0.0596860998
   C  14   -0.0581850159
   C  15    0.5753016719
   H  16    0.0638107097
   H  17    0.0654645941
   H  18    0.0618169904
   H  19    0.0618722094


BOND ANGLES
   1    2    7   Cl  So2   O2     90.000
   1    2    8   Cl  So2   O2     90.000
   1    2    9   Cl  So2  Car    179.974
   7    2    8   O2  So2   O2    179.974
   7    2    9   O2  So2  Car     90.000
   8    2    9   O2  So2  Car     90.000
  10    6   15  Car   O3   C3    120.001
   2    9   10  So2  Car  Car    120.001
   2    9   11  So2  Car  Car    120.001
  10    9   11  Car  Car  Car    119.999
   6   10    9   O3  Car  Car    120.001
   6   10   12   O3  Car  Car    119.998
   9   10   12  Car  Car  Car    120.001
   9   11   13  Car  Car  Car    120.001
   9   11   16  Car  Car   HC    120.002
  13   11   16  Car  Car   HC    119.997
  10   12   14  Car  Car  Car    120.001
  10   12   17  Car  Car   HC    119.997
  14   12   17  Car  Car   HC    120.002
  11   13   14  Car  Car  Car    120.001
  11   13   18  Car  Car   HC    119.997
  14   13   18  Car  Car   HC    120.002
  12   14   13  Car  Car  Car    119.999
  12   14   19  Car  Car   HC    120.001
  13   14   19  Car  Car   HC    120.001
   3   15    4    F   C3    F     90.000
   3   15    5    F   C3    F     90.000
   3   15    6    F   C3   O3    179.974
   4   15    5    F   C3    F    179.974
   4   15    6    F   C3   O3     90.000
   5   15    6    F   C3   O3     90.000


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