5-(4-fluorobenzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 113514
• Molecular Formular: C16H12FNO5S
• Molecular Mass: 349.3335832
• Monoisotopic Mass: 349.04202171
• SMILES: c1(c(oc2c1cc(NS(=O)(=O)c1ccc(cc1)F)cc2)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)c(C(=O)O)c(o2)C
• InChI: InChI=1S/C16H12FNO5S/c1-9-15(16(19)20)13-8-11(4-7-14(13)23-9)18-24(21,22)12-5-2-10(17)3-6-12/h2-8,18H,1H3,(H,19,20)
• InChIKey: XFSNTYITJPDVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorobenzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorobenzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylic acid
• Synonyms: 5-{[(4-fluorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD03470846
• PubChem SID: 162100174
• PubChem CID: 710091

CALCULATED PROPERTIES

• Log P: 2.6198807
• Molar Refractivity: 84.3536 cm^3
• Polarizability: 33.40631 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.123496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.227029
• LogD (pH = 7.4): -0.5713717

PROPERTIES

Physical Property

• Partition Coefficient: 2.596

Product Information

• Purity: 95+%