2-(3-fluoro-4-methoxybenzenesulfonyl)acetic acid

• ChemBase ID: 95975
• Molecular Formular: C9H9FO5S
• Molecular Mass: 248.2281632
• Monoisotopic Mass: 248.01547261
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)F)CC(=O)O
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)CC(=O)O
• InChI: InChI=1S/C9H9FO5S/c1-15-8-3-2-6(4-7(8)10)16(13,14)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: CFCJFGOGJSAWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxybenzenesulfonyl)acetic acid
• IUPAC Traditional name: (3-fluoro-4-methoxybenzenesulfonyl)acetic acid
• Synonyms: [(3-Fluoro-4-methoxyphenyl)sulphonyl]acetic acid

Database IDs

• MDL Number: MFCD09901715
• PubChem SID: 162082624
• PubChem CID: 24220793

CALCULATED PROPERTIES

• Acid pKa: 2.727233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9702866
• LogD (pH = 7.4): -2.7661884
• Log P: 0.733136
• Molar Refractivity: 52.5768 cm^3
• Polarizability: 21.12036 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant