2-[4-(4-fluorobenzenesulfonamido)phenyl]acetic acid

• ChemBase ID: 233854
• Molecular Formular: C14H12FNO4S
• Molecular Mass: 309.3127832
• Monoisotopic Mass: 309.04710709
• SMILES: S(=O)(=O)(Nc1ccc(CC(=O)O)cc1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H12FNO4S/c15-11-3-7-13(8-4-11)21(19,20)16-12-5-1-10(2-6-12)9-14(17)18/h1-8,16H,9H2,(H,17,18)
• InChIKey: GRLGDWLQWOEJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorobenzenesulfonamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(4-fluorobenzenesulfonamido)phenyl]acetic acid
• Synonyms: (4-{[(4-fluorophenyl)sulfonyl]amino}phenyl)acetic acid

Database IDs

• MDL Number: MFCD03408756
• PubChem SID: 164289764
• PubChem CID: 672063

CALCULATED PROPERTIES

• Acid pKa: 3.238844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.926889E-4
• LogD (pH = 7.4): -1.2833794
• Log P: 2.2413614
• Molar Refractivity: 74.4142 cm^3
• Polarizability: 29.146423 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%