{[4-(carboxymethyl)phenyl]methyl}triphenylphosphanium bromide

• ChemBase ID: 257939
• Molecular Formular: C27H24BrO2P
• Molecular Mass: 491.356021
• Monoisotopic Mass: 490.06972864
• SMILES: [P+](Cc1ccc(CC(=O)O)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: OC(=O)Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C27H23O2P.BrH/c28-27(29)20-22-16-18-23(19-17-22)21-30(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-19H,20-21H2;1H
• InChIKey: HPFCLDHQJUNWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(carboxymethyl)phenyl]methyl}triphenylphosphanium bromide
• IUPAC Traditional name: {[4-(carboxymethyl)phenyl]methyl}triphenylphosphanium bromide
• Synonyms: [4-(carboxymethyl)benzyl](triphenyl)phosphonium bromide

Database IDs

• MDL Number: MFCD11505574
• PubChem SID: 164313849
• PubChem CID: 23447280

CALCULATED PROPERTIES

• Acid pKa: 3.5677855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0635924
• LogD (pH = 7.4): 2.6360006
• Log P: 5.990012
• Molar Refractivity: 123.1414 cm^3
• Polarizability: 48.14489 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.173

Product Information

• Purity: 95%