3-(3-fluoro-4-methoxybenzenesulfonyl)propanoic acid

• ChemBase ID: 31978
• Molecular Formular: C10H11FO5S
• Molecular Mass: 262.2547432
• Monoisotopic Mass: 262.03112267
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)F)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)CCC(=O)O
• InChI: InChI=1S/C10H11FO5S/c1-16-9-3-2-7(6-8(9)11)17(14,15)5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: VGMLWJTXIFCYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxybenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(3-fluoro-4-methoxybenzenesulfonyl)propanoic acid
• Synonyms: 3-(3-Fluoro-4-methoxy-benzenesulfonyl)-propionic acid; 3-((3-fluoro-4-methoxyphenyl)sulfonyl)propanoic acid; 3-[3-Fluoro-4-methoxyphenyl)sulphonyl]propanoic acid

Database IDs

• MDL Number: MFCD09901713
• PubChem SID: 160995285
• PubChem CID: 24220791

CALCULATED PROPERTIES

• Acid pKa: 2.9609184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8322891
• LogD (pH = 7.4): -2.8132806
• Log P: 0.6657703
• Molar Refractivity: 57.4422 cm^3
• Polarizability: 22.926233 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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