3-(3,4-difluorobenzenesulfonamido)propanoic acid

• ChemBase ID: 239418
• Molecular Formular: C9H9F2NO4S
• Molecular Mass: 265.2338664
• Monoisotopic Mass: 265.02203521
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)F)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H9F2NO4S/c10-7-2-1-6(5-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
• InChIKey: FOIFMFUVGLKIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3,4-difluorobenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(3,4-difluorophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06357896
• PubChem SID: 164295328
• PubChem CID: 2512736

CALCULATED PROPERTIES

• Acid pKa: 3.0685835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5964601
• LogD (pH = 7.4): -2.6727507
• Log P: 0.8033526
• Molar Refractivity: 54.3294 cm^3
• Polarizability: 21.385075 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%