2-{[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methanesulfonyl}pyridine

• ChemBase ID: 82375
• Molecular Formular: C9H8ClN3O3S
• Molecular Mass: 273.69612
• Monoisotopic Mass: 272.99748981
• SMILES: S(=O)(=O)(c1ncccc1)Cc1noc(n1)CCl
• Canonical SMILES: ClCc1onc(n1)CS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C9H8ClN3O3S/c10-5-8-12-7(13-16-8)6-17(14,15)9-3-1-2-4-11-9/h1-4H,5-6H2
• InChIKey: MFEGTJBBLPXXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methanesulfonyl}pyridine
• IUPAC Traditional name: 2-{[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methanesulfonyl}pyridine
• Synonyms: 5-(chloromethyl)-3-[(2-pyridylsulphonyl)methyl]-1,2,4-oxadiazole

Database IDs

• CAS Number: 306935-20-6
• MDL Number: MFCD00178176
• PubChem SID: 162069494
• PubChem CID: 2778449

CALCULATED PROPERTIES

• Acid pKa: 12.013611
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3662846
• LogD (pH = 7.4): 1.3662742
• Log P: 1.3662847
• Molar Refractivity: 61.9025 cm^3
• Polarizability: 24.002163 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true