2-chloro-5-(methanesulfonylmethyl)pyridine

• ChemBase ID: 57490
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: S(=O)(=O)(Cc1cnc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C7H8ClNO2S/c1-12(10,11)5-6-2-3-7(8)9-4-6/h2-4H,5H2,1H3
• InChIKey: IRDBHHYEFJTWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(methanesulfonylmethyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(methanesulfonylmethyl)pyridine
• Synonyms: 2-Chloro-5-[(methylsulfonyl)methyl]pyridine

Database IDs

• CAS Number: 1158608-08-2
• MDL Number: MFCD13188567
• PubChem SID: 162062253
• PubChem CID: 45791237

CALCULATED PROPERTIES

• Acid pKa: 17.745192
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18223165
• LogD (pH = 7.4): 0.18223992
• Log P: 0.18224002
• Molar Refractivity: 48.7718 cm^3
• Polarizability: 19.288654 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false