3-(2,3-dichlorobenzenesulfonamido)-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 241730
• Molecular Formular: C15H12Cl2FNO4S
• Molecular Mass: 392.2294832
• Monoisotopic Mass: 390.98481245
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)Cl)NC(CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NS(=O)(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H12Cl2FNO4S/c16-11-2-1-3-13(15(11)17)24(22,23)19-12(8-14(20)21)9-4-6-10(18)7-5-9/h1-7,12,19H,8H2,(H,20,21)
• InChIKey: PGMYBSUTQKPEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dichlorobenzenesulfonamido)-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dichlorobenzenesulfonamido)-3-(4-fluorophenyl)propanoic acid
• Synonyms: 3-{[(2,3-dichlorophenyl)sulfonyl]amino}-3-(4-fluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD02939045
• PubChem SID: 164297640
• PubChem CID: 4961618

CALCULATED PROPERTIES

• Acid pKa: 3.4630237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6253214
• LogD (pH = 7.4): 0.2314052
• Log P: 3.65298
• Molar Refractivity: 88.0054 cm^3
• Polarizability: 34.93176 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.819

Product Information

• Purity: 95%