ammonium pyridin-2-ylmethanesulfonate

• ChemBase ID: 270881
• Molecular Formular: C6H10N2O3S
• Molecular Mass: 190.2202
• Monoisotopic Mass: 190.04121319
• SMILES: S(=O)(=O)(Cc1ncccc1)[O-].[NH4+]
• Canonical SMILES: [O-]S(=O)(=O)Cc1ccccn1.[NH4+]
• InChI: InChI=1S/C6H7NO3S.H3N/c8-11(9,10)5-6-3-1-2-4-7-6;/h1-4H,5H2,(H,8,9,10);1H3
• InChIKey: OELDOELGFSKRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium pyridin-2-ylmethanesulfonate
• IUPAC Traditional name: ammonium pyridin-2-ylmethanesulfonate
• Synonyms: ammonium pyridin-2-ylmethanesulfonate

Database IDs

• MDL Number: MFCD17977022
• PubChem SID: 164326791
• PubChem CID: 50987279

CALCULATED PROPERTIES

• Acid pKa: -1.8261372
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3037891
• LogD (pH = 7.4): -2.292089
• Log P: -2.5336843
• Molar Refractivity: 37.7147 cm^3
• Polarizability: 15.86038 Å^3
• Polar Surface Area: 70.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.491

Product Information

• Purity: 95%