N-(3-hydroxypyridin-2-yl)methanesulfonamide

• ChemBase ID: 34613
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: c1cnc(c(c1)O)NS(=O)(=O)C
• Canonical SMILES: Oc1cccnc1NS(=O)(=O)C
• InChI: InChI=1S/C6H8N2O3S/c1-12(10,11)8-6-5(9)3-2-4-7-6/h2-4,9H,1H3,(H,7,8)
• InChIKey: HVICPRDZEQGIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypyridin-2-yl)methanesulfonamide
• IUPAC Traditional name: N-(3-hydroxypyridin-2-yl)methanesulfonamide
• Synonyms: N-(3-Hydroxypyridin-2-yl)methanesulfonamide; N-(3-hydroxy-2-pyridinyl)methanesulfonamide

Database IDs

• CAS Number: 1082766-43-5
• MDL Number: MFCD11505329
• PubChem SID: 160997920
• PubChem CID: 25219530

CALCULATED PROPERTIES

• Acid pKa: 7.087253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05969939
• LogD (pH = 7.4): -0.41682705
• Log P: 0.06960478
• Molar Refractivity: 42.8787 cm^3
• Polarizability: 17.296577 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false