{4-methoxy-3-[(trifluoromethyl)sulfanyl]phenyl}methanol

• ChemBase ID: 274720
• Molecular Formular: C9H9F3O2S
• Molecular Mass: 238.2267696
• Monoisotopic Mass: 238.02753519
• SMILES: C(Sc1c(ccc(c1)CO)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1SC(F)(F)F)CO
• InChI: InChI=1S/C9H9F3O2S/c1-14-7-3-2-6(5-13)4-8(7)15-9(10,11)12/h2-4,13H,5H2,1H3
• InChIKey: HWMUSXZYZCDORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-methoxy-3-[(trifluoromethyl)sulfanyl]phenyl}methanol
• IUPAC Traditional name: {4-methoxy-3-[(trifluoromethyl)sulfanyl]phenyl}methanol
• Synonyms: {4-methoxy-3-[(trifluoromethyl)sulfanyl]phenyl}methanol

Database IDs

• MDL Number: MFCD22056443
• PubChem SID: 164330630
• PubChem CID: 68684875

CALCULATED PROPERTIES

• Acid pKa: 14.896335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.016951
• LogD (pH = 7.4): 3.016951
• Log P: 3.016951
• Molar Refractivity: 52.3226 cm^3
• Polarizability: 19.613237 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.325

Product Information

• Purity: 95%