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

• ChemBase ID: 80945
• Molecular Formular: C28H22Cl2NPS
• Molecular Mass: 506.425741
• Monoisotopic Mass: 505.0587627
• SMILES: n1c(c2ccc(cc2)Cl)scc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)c1scc(n1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C28H22ClNPS.ClH/c29-23-18-16-22(17-19-23)28-30-24(21-32-28)20-31(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;/h1-19,21H,20H2;1H/q+1;/p-1
• InChIKey: CDCCBCQZGLZMQP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02179892
• PubChem SID: 162068064
• PubChem CID: 2776775

CALCULATED PROPERTIES

• Acid pKa: 14.436148
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5137424
• LogD (pH = 7.4): 7.5137873
• Log P: 7.5137877
• Molar Refractivity: 146.5248 cm^3
• Polarizability: 53.86292 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false