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

• ChemBase ID: 241905
• Molecular Formular: C15H11F4NO4S
• Molecular Mass: 377.3107528
• Monoisotopic Mass: 377.03449172
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)NC(CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NS(=O)(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H11F4NO4S/c16-9-3-1-8(2-4-9)11(7-13(21)22)20-25(23,24)12-6-5-10(17)14(18)15(12)19/h1-6,11,20H,7H2,(H,21,22)
• InChIKey: XJRKYXPKSMXFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06367431
• PubChem SID: 164297815
• PubChem CID: 4961627

CALCULATED PROPERTIES

• Acid pKa: 3.2303796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62065995
• LogD (pH = 7.4): -0.77595943
• Log P: 2.8729966
• Molar Refractivity: 79.045 cm^3
• Polarizability: 30.428162 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.139

Product Information

• Purity: 95%