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[4-(trifluoromethylsulfanyl)phenyl]methanol
[4-(trifluoromethylsulfanyl)phenyl]methanol ID: AN-40161
CAS:56456-52-1
Supplier:AN PharmaTech Co Ltd

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SMILES:S(c1ccc(cc1)CO)C(F)(F)F	2777870
FORMULA: C8H7F3OS
MASS: 208.2008
EXACT MASS: 208.0169705
INTERATOMIC DISTANCES

              S   1      F   2      F   3      F   4      O   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   F   2    2.0000     0.0000 
   F   3    1.4142     1.4143     0.0000 
   F   4    1.4142     1.4142     2.0000     0.0000 
   O   5    4.5826     6.0828     5.9940     4.6981     0.0000 
   C   6    3.0000     4.3589     4.3813     2.9671     1.7320     0.0000 
   C   7    1.0000     2.6458     2.3941     1.5060     3.6055     2.0000 
   C   8    2.6457     3.6056     3.8982     2.1918     2.6457     1.0000 
   C   9    2.6457     4.3589     4.0576     3.0880     2.0000     1.0000 
   C  10    1.7320     2.6458     2.9093     1.2393     3.4641     1.7320 
   C  11    1.7320     3.6056     3.1196     2.5036     3.0000     1.7320 
   C  12    4.0000     5.2915     5.3785     3.8823     1.0000     1.0000 
   C  13    1.0000     1.0001     1.0000     1.0000     5.2915     3.6055 
   H  14    3.1408     3.8242     4.3028     2.4443     2.8292     1.4158 
   H  15    3.1407     4.9340     4.5352     3.6932     1.7732     1.4157 
   H  16    1.8397     2.2146     2.7584     0.8248     4.0130     2.2901 
   H  17    1.8396     3.8242     3.1084     2.8889     3.3533     2.2900 
   H  18    4.5875     5.7858     5.9506     4.3716     1.0813     1.5967 
   H  19    3.9400     5.0193     5.2641     3.6064     1.5967     1.0813 
   H  20    5.1927     6.6486     6.6020     5.2519     0.6200     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     1.7320     0.0000 
   C  10    1.0000     1.0000     2.0000     0.0000 
   C  11    1.0000     2.0000     1.0000     1.7320     0.0000 
   C  12    3.0000     1.7320     1.7320     2.6457     2.6457     0.0000 
   C  13    1.7320     3.0000     3.4641     2.0000     2.6457     4.5826 
   H  14    2.2901     0.6201     2.2901     1.4158     2.6200     1.8397 
   H  15    2.2900     2.2900     0.6200     2.6199     1.4158     1.8396 
   H  16    1.4158     1.4158     2.6200     0.6201     2.2901     3.1408 
   H  17    1.4157     2.6199     1.4158     2.2900     0.6200     3.1407 
   H  18    3.5889     2.1828     2.3451     3.1512     3.2657     0.6200 
   H  19    2.9561     1.4156     2.0296     2.4060     2.8114     0.6200 
   H  20    4.2100     3.1407     2.6200     4.0130     3.6200     1.4158 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.3533     0.0000 
   H  15    4.0130     2.8059     0.0000 
   H  16    1.7733     1.6200     3.2400     0.0000 
   H  17    2.8291     3.2400     1.6200     2.8059     0.0000 
   H  18    5.1245     2.1355     2.3980     3.5955     3.7574     0.0000 
   H  19    4.3998     1.3414     2.2860     2.8162     3.3700     0.7970 
   H  20    5.8808     3.2380     2.3716     4.5380     3.9665     1.2046 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    1.9202     0.0000 



ATOMIC CHARGES
   S   1   -0.0156608954
   F   2   -0.1599582280
   F   3   -0.1599582280
   F   4   -0.1599582280
   O   5   -0.3904163524
   C   6   -0.0221200434
   C   7    0.0160850205
   C   8   -0.0553548905
   C   9   -0.0553548905
   C  10   -0.0477248422
   C  11   -0.0477248422
   C  12    0.0692333644
   C  13    0.4476486831
   H  14    0.0621341923
   H  15    0.0621341923
   H  16    0.0628642980
   H  17    0.0628642980
   H  18    0.0607101880
   H  19    0.0607101880
   H  20    0.2098470159


BOND ANGLES
   7    1   13  Car   S3   C3    120.001
  12    5   20   C3   O3   HO    120.001
   8    6    9  Car  Car  Car    119.999
   8    6   12  Car  Car   C3    120.001
   9    6   12  Car  Car   C3    120.001
   1    7   10   S3  Car  Car    120.001
   1    7   11   S3  Car  Car    120.001
  10    7   11  Car  Car  Car    119.999
   6    8   10  Car  Car  Car    120.001
   6    8   14  Car  Car   HC    120.002
  10    8   14  Car  Car   HC    119.997
   6    9   11  Car  Car  Car    120.001
   6    9   15  Car  Car   HC    119.998
  11    9   15  Car  Car   HC    120.002
   7   10    8  Car  Car  Car    120.001
   7   10   16  Car  Car   HC    120.002
   8   10   16  Car  Car   HC    119.997
   7   11    9  Car  Car  Car    120.001
   7   11   17  Car  Car   HC    119.998
   9   11   17  Car  Car   HC    120.002
   5   12    6   O3   C3  Car    120.001
   5   12   18   O3   C3   HC     80.004
   5   12   19   O3   C3   HC    159.993
   6   12   18  Car   C3   HC    159.996
   6   12   19  Car   C3   HC     80.006
  18   12   19   HC   C3   HC     79.990
   1   13    2   S3   C3    F    179.974
   1   13    3   S3   C3    F     90.000
   1   13    4   S3   C3    F     90.000
   2   13    3    F   C3    F     90.003
   2   13    4    F   C3    F     89.997
   3   13    4    F   C3    F    179.974


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