(2-oxido-5-oxo-4,5-dihydrofuran-3-yl)triphenylphosphanium

• ChemBase ID: 85428
• Molecular Formular: C22H17O3P
• Molecular Mass: 360.342341
• Monoisotopic Mass: 360.09153103
• SMILES: [P+](C1=C(OC(=O)C1)[O-])(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: [O-]C1=C(CC(=O)O1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17O3P/c23-21-16-20(22(24)25-21)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2
• InChIKey: CXYNGWAHZKOMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-oxido-5-oxo-4,5-dihydrofuran-3-yl)triphenylphosphanium
• IUPAC Traditional name: (2-oxido-5-oxo-4H-furan-3-yl)triphenylphosphanium
• Synonyms: 5-oxo-3-(1,1,1-triphenylphosphonio)-4,5-dihydrofuran-2-olate

Database IDs

• MDL Number: MFCD00032124
• PubChem SID: 162072544
• PubChem CID: 70183

CALCULATED PROPERTIES

• Acid pKa: 3.0862024
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7938702
• LogD (pH = 7.4): 0.71385866
• Log P: 4.177278
• Molar Refractivity: 123.1806 cm^3
• Polarizability: 39.97252 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true