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

• ChemBase ID: 234621
• Molecular Formular: C15H13ClFNO4S
• Molecular Mass: 357.7844232
• Monoisotopic Mass: 357.0237848
• SMILES: S(=O)(=O)(NC(CC(=O)O)c1ccc(cc1)F)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H13ClFNO4S/c16-11-3-7-13(8-4-11)23(21,22)18-14(9-15(19)20)10-1-5-12(17)6-2-10/h1-8,14,18H,9H2,(H,19,20)
• InChIKey: BBXNQFYDOZLGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzenesulfonamido)-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-chlorobenzenesulfonamido)-3-(4-fluorophenyl)propanoic acid
• Synonyms: 3-{[(4-chlorophenyl)sulfonyl]amino}-3-(4-fluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD03019242
• PubChem SID: 164290531
• PubChem CID: 3869403

CALCULATED PROPERTIES

• Acid pKa: 3.5749402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1293825
• LogD (pH = 7.4): -0.30505735
• Log P: 3.0489354
• Molar Refractivity: 83.2006 cm^3
• Polarizability: 32.925274 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.421

Product Information

• Purity: 95%