4-fluoro-3-(methylsulfanyl)benzoic acid

• ChemBase ID: 245452
• Molecular Formular: C8H7FO2S
• Molecular Mass: 186.2033832
• Monoisotopic Mass: 186.01507868
• SMILES: C(=O)(c1cc(c(cc1)F)SC)O
• Canonical SMILES: CSc1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C8H7FO2S/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: LTEUSKDAVFRTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(methylsulfanyl)benzoic acid
• Synonyms: 4-fluoro-3-(methylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD20657082
• PubChem SID: 164301362
• PubChem CID: 11286979

CALCULATED PROPERTIES

• Acid pKa: 4.112245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9996859
• LogD (pH = 7.4): -0.6894539
• Log P: 2.4017477
• Molar Refractivity: 46.2895 cm^3
• Polarizability: 17.27732 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%