{2-[(trifluoromethyl)sulfanyl]phenyl}methanol

• ChemBase ID: 97556
• Molecular Formular: C8H7F3OS
• Molecular Mass: 208.2007896
• Monoisotopic Mass: 208.0169705
• SMILES: S(c1c(cccc1)CO)C(F)(F)F
• Canonical SMILES: OCc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C8H7F3OS/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4,12H,5H2
• InChIKey: IZKPDCFEJFNLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(trifluoromethyl)sulfanyl]phenyl}methanol
• IUPAC Traditional name: {2-[(trifluoromethyl)sulfanyl]phenyl}methanol
• Synonyms: 2-(Trifluoromethylthio)benzyl alcohol 98%

Database IDs

• CAS Number: 239463-93-5
• PubChem SID: 162084162
• PubChem CID: 2777867

CALCULATED PROPERTIES

• Acid pKa: 14.757938
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1746223
• LogD (pH = 7.4): 3.1746223
• Log P: 3.1746223
• Molar Refractivity: 45.8594 cm^3
• Polarizability: 17.044283 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true