2-hydroxy-6-[(3-methylphenyl)sulfamoyl]quinoline-4-carboxylic acid

• ChemBase ID: 230871
• Molecular Formular: C17H14N2O5S
• Molecular Mass: 358.36846
• Monoisotopic Mass: 358.06234256
• SMILES: S(=O)(=O)(c1cc2c(C(=O)O)cc(nc2cc1)O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c1ccc2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C17H14N2O5S/c1-10-3-2-4-11(7-10)19-25(23,24)12-5-6-15-13(8-12)14(17(21)22)9-16(20)18-15/h2-9,19H,1H3,(H,18,20)(H,21,22)
• InChIKey: FYMMPGWOEJBHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-[(3-methylphenyl)sulfamoyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-[(3-methylphenyl)sulfamoyl]quinoline-4-carboxylic acid
• Synonyms: 2-Hydroxy-6-m-tolylsulfamoyl-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03950771
• PubChem SID: 164286781
• PubChem CID: 2396440

CALCULATED PROPERTIES

• Acid pKa: 3.4871976
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.07482
• LogD (pH = 7.4): -0.40973195
• Log P: 3.0804622
• Molar Refractivity: 91.4033 cm^3
• Polarizability: 36.527676 Å^3
• Polar Surface Area: 116.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.241

Product Information

• Purity: 95%