5-methanesulfonamidopyridine-3-carboxylic acid

• ChemBase ID: 245805
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)cnc1)C
• Canonical SMILES: OC(=O)c1cncc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C7H8N2O4S/c1-14(12,13)9-6-2-5(7(10)11)3-8-4-6/h2-4,9H,1H3,(H,10,11)
• InChIKey: PATBQOMKTKWBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonamidopyridine-3-carboxylic acid
• IUPAC Traditional name: 5-methanesulfonamidopyridine-3-carboxylic acid
• Synonyms: 5-methanesulfonamidopyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD05885530
• PubChem SID: 164301715
• PubChem CID: 2052684

CALCULATED PROPERTIES

• Acid pKa: 3.720933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0036678
• LogD (pH = 7.4): -4.524205
• Log P: -1.2137045
• Molar Refractivity: 47.8405 cm^3
• Polarizability: 19.092203 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.249

Product Information

• Purity: 95%