3-fluoro-4-(sulfanylmethyl)benzoic acid

• ChemBase ID: 283076
• Molecular Formular: C8H7FO2S
• Molecular Mass: 186.2033832
• Monoisotopic Mass: 186.01507868
• SMILES: C(=O)(c1cc(c(cc1)CS)F)O
• Canonical SMILES: SCc1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C8H7FO2S/c9-7-3-5(8(10)11)1-2-6(7)4-12/h1-3,12H,4H2,(H,10,11)
• InChIKey: SXPMGUOIMIQSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11179694
• PubChem SID: 180668607
• PubChem CID: 43140499

CALCULATED PROPERTIES

• Acid pKa: 3.7486298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.50571287
• LogD (pH = 7.4): -1.0289321
• Log P: 2.2575502
• Molar Refractivity: 46.3751 cm^3
• Polarizability: 17.280836 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.398

Product Information

• Purity: 95%