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

• ChemBase编号: 85428
• 分子式: C22H17O3P
• 平均质量: 360.342341
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2-oxido-5-oxo-4,5-dihydrofuran-3-yl)triphenylphosphanium
• IUPAC传统名: (2-oxido-5-oxo-4H-furan-3-yl)triphenylphosphanium
• 别名: 5-oxo-3-(1,1,1-triphenylphosphonio)-4,5-dihydrofuran-2-olate

登记号

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

理论计算性质

• Acid pKa: 3.0862024
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7938702
• LogD (pH = 7.4): 0.71385866
• Log P: 4.177278
• 摩尔折射率: 123.1806 cm^3
• 极化性: 39.97252 Å^3
• 极化表面积: 49.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true