6-(diethylsulfamoyl)-2-hydroxyquinoline-4-carboxylic acid

• ChemBase ID: 228703
• Molecular Formular: C14H16N2O5S
• Molecular Mass: 324.35224
• Monoisotopic Mass: 324.07799262
• SMILES: S(=O)(=O)(c1cc2c(C(=O)O)cc(nc2cc1)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)c(cc(n2)O)C(=O)O)CC
• InChI: InChI=1S/C14H16N2O5S/c1-3-16(4-2)22(20,21)9-5-6-12-10(7-9)11(14(18)19)8-13(17)15-12/h5-8H,3-4H2,1-2H3,(H,15,17)(H,18,19)
• InChIKey: ZLCXXWQTSCMBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(diethylsulfamoyl)-2-hydroxyquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-(diethylsulfamoyl)-2-hydroxyquinoline-4-carboxylic acid
• Synonyms: 6-Diethylsulfamoyl-2-hydroxy-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03152864
• PubChem SID: 164284613
• PubChem CID: 2345617

CALCULATED PROPERTIES

• Acid pKa: 3.4876854
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15717971
• LogD (pH = 7.4): -1.5329251
• Log P: 1.8463744
• Molar Refractivity: 80.9784 cm^3
• Polarizability: 32.565174 Å^3
• Polar Surface Area: 107.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310 - 312°C
• Hydrophobicity(logP): 2.842

Product Information

• Purity: 95%