6-[(4-ethoxyphenyl)sulfamoyl]-2-hydroxyquinoline-4-carboxylic acid

• ChemBase ID: 230870
• Molecular Formular: C18H16N2O6S
• Molecular Mass: 388.39444
• Monoisotopic Mass: 388.07290724
• SMILES: S(=O)(=O)(c1cc2c(C(=O)O)cc(nc2cc1)O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C18H16N2O6S/c1-2-26-12-5-3-11(4-6-12)20-27(24,25)13-7-8-16-14(9-13)15(18(22)23)10-17(21)19-16/h3-10,20H,2H2,1H3,(H,19,21)(H,22,23)
• InChIKey: HKSDYVVCYJKCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-ethoxyphenyl)sulfamoyl]-2-hydroxyquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-[(4-ethoxyphenyl)sulfamoyl]-2-hydroxyquinoline-4-carboxylic acid
• Synonyms: 6-(4-Ethoxy-phenylsulfamoyl)-2-hydroxy-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03964637
• PubChem SID: 164286780
• PubChem CID: 2384466

CALCULATED PROPERTIES

• Acid pKa: 3.4872053
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.76112944
• LogD (pH = 7.4): -0.6879832
• Log P: 2.7661777
• Molar Refractivity: 97.5739 cm^3
• Polarizability: 39.138893 Å^3
• Polar Surface Area: 125.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.204

Product Information

• Purity: 95%