5-fluoro-2-methanesulfonylbenzoic acid

• ChemBase ID: 12272
• Molecular Formular: C8H7FO4S
• Molecular Mass: 218.2021832
• Monoisotopic Mass: 218.00490792
• SMILES: C(=O)(c1c(ccc(c1)F)S(=O)(=O)C)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)S(=O)(=O)C
• InChI: InChI=1S/C8H7FO4S/c1-14(12,13)7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: UYODNSHQTPLEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methanesulfonylbenzoic acid
• IUPAC Traditional name: 5-fluoro-2-methanesulfonylbenzoic acid
• Synonyms: 5-Fluoro-2-(methylsulfonyl)benzoic acid; 2-Carboxy-4-fluorophenyl methyl sulphone; 5-Fluoro-2-(methylsulphonyl)benzoic acid

Database IDs

• CAS Number: 773873-55-5
• MDL Number: MFCD04037937
• PubChem SID: 160975579
• PubChem CID: 2782735

CALCULATED PROPERTIES

• Acid pKa: 1.9334404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6328664
• LogD (pH = 7.4): -2.9106388
• Log P: 0.6138392
• Molar Refractivity: 47.5342 cm^3
• Polarizability: 18.533297 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false