3-(4-fluorophenyl)-3-(4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 11048
• Molecular Formular: C16H16FNO4S
• Molecular Mass: 337.3659432
• Monoisotopic Mass: 337.07840722
• SMILES: S(=O)(=O)(NC(CC(=O)O)c1ccc(cc1)F)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H16FNO4S/c1-11-2-8-14(9-3-11)23(21,22)18-15(10-16(19)20)12-4-6-13(17)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20)
• InChIKey: WOPSXEFXWDHPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-(4-methylbenzenesulfonamido)propanoic acid
• Synonyms: 3-(4-Fluorophenyl)-3-(toluene-4-sulfonylamino)-propionic acid

Database IDs

• CAS Number: 332052-57-0
• MDL Number: MFCD01366668
• PubChem SID: 160974355
• PubChem CID: 3121000

CALCULATED PROPERTIES

• Acid pKa: 3.638239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0998514
• LogD (pH = 7.4): -0.37140027
• Log P: 2.9583123
• Molar Refractivity: 83.437 cm^3
• Polarizability: 32.732506 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false