2-(3-fluoro-4-methoxybenzenesulfonamido)-2-phenylacetic acid

• ChemBase ID: 96028
• Molecular Formular: C15H14FNO5S
• Molecular Mass: 339.3387632
• Monoisotopic Mass: 339.05767177
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)F)NC(c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H14FNO5S/c1-22-13-8-7-11(9-12(13)16)23(20,21)17-14(15(18)19)10-5-3-2-4-6-10/h2-9,14,17H,1H3,(H,18,19)
• InChIKey: OMJZZPXZVHRBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxybenzenesulfonamido)-2-phenylacetic acid
• IUPAC Traditional name: 3-fluoro-4-methoxybenzenesulfonamido(phenyl)acetic acid
• Synonyms: N-(3-Fluoro-4-methoxyphenylsulphonyl)-DL-phenylalanine; [(3-Fluoro-4-methoxyphenyl)sulphonylamino](phenyl)acetic acid

Database IDs

• MDL Number: MFCD09901719
• PubChem SID: 162082677
• PubChem CID: 24220797

CALCULATED PROPERTIES

• Acid pKa: 2.8436093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40038854
• LogD (pH = 7.4): -1.2903472
• Log P: 2.2023962
• Molar Refractivity: 80.2347 cm^3
• Polarizability: 31.706896 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant