3-{3-[(4-chlorobenzenesulfonyl)methyl]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 82341
• Molecular Formular: C16H10Cl4N2O3S
• Molecular Mass: 452.1392
• Monoisotopic Mass: 449.91662391
• SMILES: n1c(C(Cl)(Cl)Cl)onc1c1cc(ccc1)CS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Cc1cccc(c1)c1noc(n1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C16H10Cl4N2O3S/c17-12-4-6-13(7-5-12)26(23,24)9-10-2-1-3-11(8-10)14-21-15(25-22-14)16(18,19)20/h1-8H,9H2
• InChIKey: XTEGRLFTRCTUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4-chlorobenzenesulfonyl)methyl]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{3-[(4-chlorobenzenesulfonyl)methyl]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-(3-{[(4-chlorophenyl)sulphonyl]methyl}phenyl)-5-(trichloromethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00112189
• PubChem SID: 162069460
• PubChem CID: 2778399

CALCULATED PROPERTIES

• Acid pKa: 16.26396
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3260226
• LogD (pH = 7.4): 5.3260226
• Log P: 5.3260226
• Molar Refractivity: 115.3785 cm^3
• Polarizability: 40.71014 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false