4-(3,4-difluorobenzenesulfonamido)benzoic acid

• ChemBase ID: 228528
• Molecular Formular: C13H9F2NO4S
• Molecular Mass: 313.2766664
• Monoisotopic Mass: 313.02203521
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)F)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H9F2NO4S/c14-11-6-5-10(7-12(11)15)21(19,20)16-9-3-1-8(2-4-9)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: YMKFPZZZDXNJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-difluorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(3,4-difluorobenzenesulfonamido)benzoic acid
• Synonyms: 4-(3,4-Difluoro-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02706757
• PubChem SID: 164284438
• PubChem CID: 2320988

CALCULATED PROPERTIES

• Acid pKa: 4.489507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3531592
• LogD (pH = 7.4): -0.5015581
• Log P: 2.4038978
• Molar Refractivity: 70.5792 cm^3
• Polarizability: 27.0983 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%