2-hydroxy-6-[(2-methoxyphenyl)sulfamoyl]quinoline-4-carboxylic acid

• ChemBase ID: 228687
• Molecular Formular: C17H14N2O6S
• Molecular Mass: 374.36786
• Monoisotopic Mass: 374.05725718
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc2c(C(=O)O)cc(nc2cc1)O
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccc2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C17H14N2O6S/c1-25-15-5-3-2-4-14(15)19-26(23,24)10-6-7-13-11(8-10)12(17(21)22)9-16(20)18-13/h2-9,19H,1H3,(H,18,20)(H,21,22)
• InChIKey: UZKATCMZSZQUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-[(2-methoxyphenyl)sulfamoyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-[(2-methoxyphenyl)sulfamoyl]quinoline-4-carboxylic acid
• Synonyms: 2-Hydroxy-6-(2-methoxy-phenylsulfamoyl)-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03478292
• PubChem SID: 164284597
• PubChem CID: 3833551

CALCULATED PROPERTIES

• Acid pKa: 3.4870517
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.39503086
• LogD (pH = 7.4): -1.3737329
• Log P: 2.4093697
• Molar Refractivity: 92.8253 cm^3
• Polarizability: 37.30771 Å^3
• Polar Surface Area: 125.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.675

Product Information

• Purity: 95%