{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}triphenylphosphanium chloride

• ChemBase ID: 80922
• Molecular Formular: C27H21Cl2N2OP
• Molecular Mass: 491.348201
• Monoisotopic Mass: 490.07685529
• SMILES: n1c(onc1c1ccc(cc1)Cl)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C27H21ClN2OP.ClH/c28-22-18-16-21(17-19-22)27-29-26(31-30-27)20-32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1
• InChIKey: WFHFCQFDOCOOQL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}triphenylphosphanium chloride
• IUPAC Traditional name: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}triphenylphosphanium chloride
• Synonyms: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(triphenyl)phosphonium chloride

Database IDs

• MDL Number: MFCD00663132
• PubChem SID: 162068041
• PubChem CID: 2776750

CALCULATED PROPERTIES

• Acid pKa: 13.561289
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.327618
• LogD (pH = 7.4): 7.3276176
• Log P: 7.327618
• Molar Refractivity: 142.0912 cm^3
• Polarizability: 51.176662 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false