3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-2H-chromen-7-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 85387
• 分子式: C21H21Cl2O5PS
• 平均质量: 487.333201
• 单一同位素质量: 486.02243676
• SMILES: o1c(=O)c(c(c2c1cc(cc2)OP(=S)(OCC)OCC)C)Cc1ccc(c(c1)Cl)Cl
• Canonical SMILES: CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccc(c(c1)Cl)Cl)OCC
• InChI: InChI=1S/C21H21Cl2O5PS/c1-4-25-29(30,26-5-2)28-15-7-8-16-13(3)17(21(24)27-20(16)12-15)10-14-6-9-18(22)19(23)11-14/h6-9,11-12H,4-5,10H2,1-3H3
• InChIKey: ZGLJLEYILCHRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-2H-chromen-7-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxochromen-7-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: 3-(3,4-dichlorobenzyl)-7-[(diethoxyphosphorothioyl)oxy]-4-methyl-2H-2-chromenone

登记号

• MDL号: MFCD00277019
• PubChem SID: 162072503
• PubChem CID: 2795350

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.6667433
• LogD (pH = 7.4): 6.6667433
• Log P: 6.6667433
• 摩尔折射率: 123.7998 cm^3
• 极化性: 48.885155 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false