4-(Trifluoromethylthio)benzoic Acid
  -molcms-05172609442D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.7321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.7321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <ProductName>
4-(Trifluoromethylthio)benzoic Acid

>  <CASNumber>
330-17-6

>  <MolecularFormula>
C8H5O2F3S

>  <MDLNo>
MFCD00040906

>  <MolWt>
222.18

>  <BoilingPoint>
227.6��C at 760 mmHg

>  <MeltingPoint>
159.0 to 163.0 deg-C

>  <MolFile>


>  <Smiles>
C1=C(C=CC(=C1)SC(F)(F)F)C(=O)O

$$$$