4-(diethoxyphosphoryl)phenyl methanesulfonate

• ChemBase编号: 74945
• 分子式: C11H17O6PS
• 平均质量: 308.287841
• 单一同位素质量: 308.04834589
• SMILES: P(=O)(c1ccc(cc1)OS(=O)(=O)C)(OCC)OCC
• Canonical SMILES: CCOP(=O)(c1ccc(cc1)OS(=O)(=O)C)OCC
• InChI: InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)11-8-6-10(7-9-11)17-19(3,13)14/h6-9H,4-5H2,1-3H3
• InChIKey: YRROAECJPUDQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(diethoxyphosphoryl)phenyl methanesulfonate
• IUPAC传统名: 4-(diethoxyphosphoryl)phenyl methanesulfonate
• 别名: 4-Diethylphosphono-(O-methanesulphonyl)phenol

登记号

• MDL号: MFCD04038928
• PubChem SID: 162039863
• PubChem CID: 2773733

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7757
• LogD (pH = 7.4): 1.7757
• Log P: 1.7757
• 摩尔折射率: 70.4416 cm^3
• 极化性: 29.148218 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true