2-(phenylsulfanyl)-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 94890
• Molecular Formular: C14H9F3O2S
• Molecular Mass: 298.2802696
• Monoisotopic Mass: 298.02753519
• SMILES: S(c1ccccc1)c1ccc(cc1C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1Sc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O2S/c15-14(16,17)9-6-7-12(11(8-9)13(18)19)20-10-4-2-1-3-5-10/h1-8H,(H,18,19)
• InChIKey: QTOLCTUWRPDFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-(phenylsulfanyl)-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-Carboxy-4-(trifluoromethyl)diphenylsulphide; 2-(Phenylthio)-5-(trifluoromethyl)benzoic acid 97%

Database IDs

• CAS Number: 52548-96-6
• MDL Number: MFCD00069137
• PubChem SID: 162081544
• PubChem CID: 104231

CALCULATED PROPERTIES

• Acid pKa: 3.1799982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4013674
• LogD (pH = 7.4): 1.2485316
• Log P: 4.697427
• Molar Refractivity: 71.972 cm^3
• Polarizability: 26.38367 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-154°C

Safety Information

• Storage Warning: Irritant