5-(chloromethyl)-3-(methanesulfonylmethyl)-1,2,4-oxadiazole

• ChemBase ID: 284685
• Molecular Formular: C5H7ClN2O3S
• Molecular Mass: 210.63868
• Monoisotopic Mass: 209.98659077
• SMILES: n1c(noc1CCl)CS(=O)(=O)C
• Canonical SMILES: ClCc1onc(n1)CS(=O)(=O)C
• InChI: InChI=1S/C5H7ClN2O3S/c1-12(9,10)3-4-7-5(2-6)11-8-4/h2-3H2,1H3
• InChIKey: ISZMIBGGILRMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(methanesulfonylmethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(methanesulfonylmethyl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-(methanesulfonylmethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD16766299
• PubChem SID: 180670216
• PubChem CID: 56828539

CALCULATED PROPERTIES

• Acid pKa: 15.29652
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.019903073
• LogD (pH = 7.4): -0.019903079
• Log P: -0.019903073
• Molar Refractivity: 44.2173 cm^3
• Polarizability: 17.267569 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): -1.816

Product Information

• Purity: 95%