4-(2,4-difluorobenzenesulfonamido)butanoic acid

• ChemBase ID: 241681
• Molecular Formular: C10H11F2NO4S
• Molecular Mass: 279.2604464
• Monoisotopic Mass: 279.03768528
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C10H11F2NO4S/c11-7-3-4-9(8(12)6-7)18(16,17)13-5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15)
• InChIKey: QRUVUMIXEOUSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorobenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(2,4-difluorobenzenesulfonamido)butanoic acid
• Synonyms: 4-{[(2,4-difluorophenyl)sulfonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD06366659
• PubChem SID: 164297591
• PubChem CID: 2577225

CALCULATED PROPERTIES

• Acid pKa: 3.1208258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2599194
• LogD (pH = 7.4): -2.4136882
• Log P: 1.0920137
• Molar Refractivity: 59.0844 cm^3
• Polarizability: 23.181837 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.82

Product Information

• Purity: 95%