6-(3,4-difluorobenzenesulfonamido)hexanoic acid

• ChemBase ID: 249374
• Molecular Formular: C12H15F2NO4S
• Molecular Mass: 307.3136064
• Monoisotopic Mass: 307.06898541
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)F)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNS(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H15F2NO4S/c13-10-6-5-9(8-11(10)14)20(18,19)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)
• InChIKey: CSRMPLDUCOMJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-difluorobenzenesulfonamido)hexanoic acid
• IUPAC Traditional name: 6-(3,4-difluorobenzenesulfonamido)hexanoic acid
• Synonyms: 6-{[(3,4-difluorophenyl)sulfonyl]amino}hexanoic acid

Database IDs

• MDL Number: MFCD03962542
• PubChem SID: 164305284
• PubChem CID: 3612894

CALCULATED PROPERTIES

• Acid pKa: 3.3900573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11605766
• LogD (pH = 7.4): -1.4345227
• Log P: 1.9811511
• Molar Refractivity: 68.2864 cm^3
• Polarizability: 26.782394 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.244

Product Information

• Purity: 95%