2-(2-fluorobenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 236190
• Molecular Formular: C15H14FNO4S
• Molecular Mass: 323.3393632
• Monoisotopic Mass: 323.06275715
• SMILES: S(=O)(=O)(c1c(F)cccc1)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C15H14FNO4S/c16-12-8-4-5-9-14(12)22(20,21)17-13(15(18)19)10-11-6-2-1-3-7-11/h1-9,13,17H,10H2,(H,18,19)
• InChIKey: KTMGPIGNLAPLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorobenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-fluorobenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-{[(2-fluorophenyl)sulfonyl]amino}-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD03618987
• PubChem SID: 164292100
• PubChem CID: 4306115

CALCULATED PROPERTIES

• Acid pKa: 3.2391396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40803865
• LogD (pH = 7.4): -0.8086509
• Log P: 2.6487286
• Molar Refractivity: 78.5265 cm^3
• Polarizability: 30.982414 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 3.081

Product Information

• Purity: 95%