2-methanesulfonylpyridine

• ChemBase ID: 263835
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: S(=O)(=O)(c1ncccc1)C
• Canonical SMILES: CS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C6H7NO2S/c1-10(8,9)6-4-2-3-5-7-6/h2-5H,1H3
• InChIKey: PCLKVJBRTCQNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylpyridine
• IUPAC Traditional name: 2-methanesulfonylpyridine
• Synonyms: 2-methanesulfonylpyridine

Database IDs

• MDL Number: MFCD11212372
• PubChem SID: 164319745
• PubChem CID: 98667

CALCULATED PROPERTIES

• Acid pKa: 19.40292
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19033945
• LogD (pH = 7.4): 0.19033946
• Log P: 0.19033946
• Molar Refractivity: 38.2182 cm^3
• Polarizability: 15.448781 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.419

Product Information

• Purity: 95%