methanesulfonic acid; pyridine

• ChemBase ID: 180003
• Molecular Formular: C6H9NO3S
• Molecular Mass: 175.20556
• Monoisotopic Mass: 175.03031415
• SMILES: c1ccccn1.CS(=O)(=O)O
• Canonical SMILES: c1cccnc1.CS(=O)(=O)O
• InChI: InChI=1S/C5H5N.CH4O3S/c1-2-4-6-5-3-1;1-5(2,3)4/h1-5H;1H3,(H,2,3,4)
• InChIKey: BLTAPEIEHGWKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanesulfonic acid; pyridine
• IUPAC Traditional name: methanesulfonic acid; pyridine
• Synonyms: Pyridine methanesulfonate

Database IDs

• CAS Number: 39879-60-2
• PubChem SID: 164235913
• PubChem CID: 11457981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6230428
• LogD (pH = 7.4): 0.75354445
• Log P: 0.7555734
• Molar Refractivity: 23.9011 cm^3
• Polarizability: 9.4423685 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true