3,5-bis(4-fluorobenzenesulfonamido)benzoic acid

• ChemBase ID: 228557
• Molecular Formular: C19H14F2N2O6S2
• Molecular Mass: 468.4510664
• Monoisotopic Mass: 468.02613462
• SMILES: S(=O)(=O)(Nc1cc(NS(=O)(=O)c2ccc(cc2)F)cc(C(=O)O)c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cc(cc(c1)C(=O)O)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H14F2N2O6S2/c20-13-1-5-17(6-2-13)30(26,27)22-15-9-12(19(24)25)10-16(11-15)23-31(28,29)18-7-3-14(21)4-8-18/h1-11,22-23H,(H,24,25)
• InChIKey: KMYDBOQXPHSEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(4-fluorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3,5-bis(4-fluorobenzenesulfonamido)benzoic acid
• Synonyms: 3,5-Bis-(4-fluoro-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02710326
• PubChem SID: 164284467
• PubChem CID: 2325726

CALCULATED PROPERTIES

• Acid pKa: 3.8568697
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2415532
• LogD (pH = 7.4): -0.5411536
• Log P: 2.8915632
• Molar Refractivity: 107.4114 cm^3
• Polarizability: 41.980083 Å^3
• Polar Surface Area: 129.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.754

Product Information

• Purity: 95%