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

• ChemBase ID: 228707
• Molecular Formular: C16H11FN2O5S
• Molecular Mass: 362.3323432
• Monoisotopic Mass: 362.03727068
• SMILES: S(=O)(=O)(c1cc2c(C(=O)O)cc(nc2cc1)O)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C16H11FN2O5S/c17-9-1-3-10(4-2-9)19-25(23,24)11-5-6-14-12(7-11)13(16(21)22)8-15(20)18-14/h1-8,19H,(H,18,20)(H,21,22)
• InChIKey: RHQYYIVDRJCNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03480246
• PubChem SID: 164284617
• PubChem CID: 2357224

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): 0.70439935
• LogD (pH = 7.4): -0.762828
• Log P: 2.7097428
• Molar Refractivity: 86.5785 cm^3
• Polarizability: 34.49475 Å^3
• Polar Surface Area: 116.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.4872015
• H Acceptors: 6

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.909

Product Information

• Purity: 95%