methyl 8-sulfamoylquinoline-6-carboxylate

• ChemBase ID: 282536
• Molecular Formular: C11H10N2O4S
• Molecular Mass: 266.2731
• Monoisotopic Mass: 266.03612781
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C(=O)OC)cccn2)N
• Canonical SMILES: COC(=O)c1cc2cccnc2c(c1)S(=O)(=O)N
• InChI: InChI=1S/C11H10N2O4S/c1-17-11(14)8-5-7-3-2-4-13-10(7)9(6-8)18(12,15)16/h2-6H,1H3,(H2,12,15,16)
• InChIKey: CJHXLDMMOHBPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-sulfamoylquinoline-6-carboxylate
• IUPAC Traditional name: methyl 8-sulfamoylquinoline-6-carboxylate
• Synonyms: methyl 8-sulfamoylquinoline-6-carboxylate

Database IDs

• MDL Number: MFCD18089643
• PubChem SID: 180668067
• PubChem CID: 50989130

CALCULATED PROPERTIES

• Acid pKa: 9.2871275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74034446
• LogD (pH = 7.4): 0.73545426
• Log P: 0.7404082
• Molar Refractivity: 64.1625 cm^3
• Polarizability: 26.671328 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.974

Product Information

• Purity: 95%