3-fluoro-4-methanesulfonylbenzoic acid

• ChemBase ID: 22515
• Molecular Formular: C8H7FO4S
• Molecular Mass: 218.2021832
• Monoisotopic Mass: 218.00490792
• SMILES: C(=O)(c1cc(c(cc1)S(=O)(=O)C)F)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)S(=O)(=O)C
• InChI: InChI=1S/C8H7FO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: QJHFDGZWRWQZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methanesulfonylbenzoic acid
• IUPAC Traditional name: 3-fluoro-4-methanesulfonylbenzoic acid
• Synonyms: 3-Fluoro-4-methylsulfonylbenzoic acid; 4-Carboxy-3-fluorophenyl methyl sulphone; 3-Fluoro-4-(methylsulphonyl)benzoic acid

Database IDs

• CAS Number: 185945-88-4
• MDL Number: MFCD09743730
• PubChem SID: 160985822
• PubChem CID: 26598073

CALCULATED PROPERTIES

• Acid pKa: 3.2702894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.597173
• LogD (pH = 7.4): -2.8183866
• Log P: 0.6138392
• Molar Refractivity: 47.5342 cm^3
• Polarizability: 18.532198 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-212.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false