3-[(2-fluoro-5-methanesulfonylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 12327
• Molecular Formular: C11H12FNO5S
• Molecular Mass: 289.2800832
• Monoisotopic Mass: 289.04202171
• SMILES: C(=O)(CCC(=O)Nc1c(ccc(c1)S(=O)(=O)C)F)O
• Canonical SMILES: O=C(Nc1cc(ccc1F)S(=O)(=O)C)CCC(=O)O
• InChI: InChI=1S/C11H12FNO5S/c1-19(17,18)7-2-3-8(12)9(6-7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
• InChIKey: LAKQITNKYXFFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluoro-5-methanesulfonylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-fluoro-5-methanesulfonylphenyl)carbamoyl]propanoic acid
• Synonyms: 4-{[2-Fluoro-5-(methylsulfonyl)phenyl]amino}-4-oxobutanoic acid; 4-{[2-Fluoro-5-(methylsulphonyl)phenyl]amino-4-oxobutanoic acid

Database IDs

• CAS Number: 389609-83-0
• MDL Number: MFCD00203095
• PubChem SID: 160975634
• PubChem CID: 2782736

CALCULATED PROPERTIES

• Acid pKa: 3.1433625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3114812
• LogD (pH = 7.4): -3.4360747
• Log P: 0.018829409
• Molar Refractivity: 66.0343 cm^3
• Polarizability: 25.312407 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false