methyl 3,5-bis(4-fluorobenzenesulfonamido)benzoate

• ChemBase ID: 230637
• Molecular Formular: C20H16F2N2O6S2
• Molecular Mass: 482.4776464
• Monoisotopic Mass: 482.04178468
• SMILES: S(=O)(=O)(Nc1cc(NS(=O)(=O)c2ccc(cc2)F)cc(C(=O)OC)c1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(cc(c1)NS(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H16F2N2O6S2/c1-30-20(25)13-10-16(23-31(26,27)18-6-2-14(21)3-7-18)12-17(11-13)24-32(28,29)19-8-4-15(22)5-9-19/h2-12,23-24H,1H3
• InChIKey: YEIUPVGVFKYTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725266
• PubChem SID: 164286547
• PubChem CID: 2369010

CALCULATED PROPERTIES

• Acid pKa: 7.4663277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.233311
• LogD (pH = 7.4): 2.9658227
• Log P: 3.2374573
• Molar Refractivity: 112.1805 cm^3
• Polarizability: 44.03256 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.949

Product Information

• Purity: 95%