6-sulfamoylpyridine-3-carboxylic acid

• ChemBase ID: 244471
• Molecular Formular: C6H6N2O4S
• Molecular Mass: 202.18784
• Monoisotopic Mass: 202.00482768
• SMILES: S(=O)(=O)(c1ncc(C(=O)O)cc1)N
• Canonical SMILES: OC(=O)c1ccc(nc1)S(=O)(=O)N
• InChI: InChI=1S/C6H6N2O4S/c7-13(11,12)5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)(H2,7,11,12)
• InChIKey: KUGDGAKDFIXCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-sulfamoylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-sulfamoylpyridine-3-carboxylic acid
• Synonyms: 6-sulfamoylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18902445
• PubChem SID: 164300381
• PubChem CID: 21200241

CALCULATED PROPERTIES

• Acid pKa: 3.6687162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2154405
• LogD (pH = 7.4): -3.7103198
• Log P: -0.3863554
• Molar Refractivity: 43.6287 cm^3
• Polarizability: 17.266108 Å^3
• Polar Surface Area: 110.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.059

Product Information

• Purity: 95%