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

• ChemBase ID: 272387
• Molecular Formular: C5H5Cl3N2O3S
• Molecular Mass: 279.5288
• Monoisotopic Mass: 277.90864607
• SMILES: c1(nc(no1)CS(=O)(=O)C)C(Cl)(Cl)Cl
• Canonical SMILES: CS(=O)(=O)Cc1noc(n1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C5H5Cl3N2O3S/c1-14(11,12)2-3-9-4(13-10-3)5(6,7)8/h2H2,1H3
• InChIKey: OTAHAWXEQYYGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380672
• PubChem SID: 164328297
• PubChem CID: 50989325

CALCULATED PROPERTIES

• Acid pKa: 15.261707
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1113005
• LogD (pH = 7.4): 1.1113005
• Log P: 1.1113005
• Molar Refractivity: 54.9787 cm^3
• Polarizability: 21.211597 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -0.4

Product Information

• Purity: 95%