4-fluoro-2-(methylsulfanyl)benzoic acid

• ChemBase ID: 259766
• Molecular Formular: C8H7FO2S
• Molecular Mass: 186.2033832
• Monoisotopic Mass: 186.01507868
• SMILES: c1(c(cc(cc1)F)SC)C(=O)O
• Canonical SMILES: CSc1cc(F)ccc1C(=O)O
• InChI: InChI=1S/C8H7FO2S/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: BAKNHOVGZQIGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-2-(methylsulfanyl)benzoic acid
• Synonyms: 4-fluoro-2-(methylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD08444546
• PubChem SID: 164315676
• PubChem CID: 16228032

CALCULATED PROPERTIES

• Acid pKa: 3.5764446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48367447
• LogD (pH = 7.4): -0.94936734
• Log P: 2.4017477
• Molar Refractivity: 46.2895 cm^3
• Polarizability: 17.27705 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.055

Product Information

• Purity: 95%