5-sulfamoylpyridine-2-carboxylic acid

• ChemBase ID: 246015
• Molecular Formular: C6H6N2O4S
• Molecular Mass: 202.18784
• Monoisotopic Mass: 202.00482768
• SMILES: S(=O)(=O)(c1cnc(C(=O)O)cc1)N
• Canonical SMILES: OC(=O)c1ccc(cn1)S(=O)(=O)N
• InChI: InChI=1S/C6H6N2O4S/c7-13(11,12)4-1-2-5(6(9)10)8-3-4/h1-3H,(H,9,10)(H2,7,11,12)
• InChIKey: QEYUHTHXJXUUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfamoylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-sulfamoylpyridine-2-carboxylic acid
• Synonyms: 5-sulfamoylpyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD20489512
• PubChem SID: 164301925
• PubChem CID: 57336589

CALCULATED PROPERTIES

• Acid pKa: 3.467503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.621569
• LogD (pH = 7.4): -3.982224
• Log P: -0.5949626
• Molar Refractivity: 42.9432 cm^3
• Polarizability: 17.264528 Å^3
• Polar Surface Area: 110.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.041

Product Information

• Purity: 95%