3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-4-propyl-2H-chromen-7-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase编号: 96322
• 分子式: C21H21ClFO5PS
• 平均质量: 470.8786042
• 单一同位素质量: 470.0519873
• SMILES: o1c(=O)c(c(c2c1cc(cc2)OP(=S)(OC)OC)CCC)Cc1c(cccc1Cl)F
• Canonical SMILES: CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2c1ccc(c2)OP(=S)(OC)OC
• InChI: InChI=1S/C21H21ClFO5PS/c1-4-6-14-15-10-9-13(28-29(30,25-2)26-3)11-20(15)27-21(24)16(14)12-17-18(22)7-5-8-19(17)23/h5,7-11H,4,6,12H2,1-3H3
• InChIKey: BONQDFADOWDBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-4-propyl-2H-chromen-7-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC传统名: 3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-4-propylchromen-7-yl methyl methoxy(sulfanylidene)phosphonite
• 别名: 3-(2-chloro-6-fluorobenzyl)-7-[(dimethoxyphosphorothioyl)oxy]-4-propyl-2H-chromen-2-one

登记号

• MDL号: MFCD00112503
• PubChem SID: 162082971
• PubChem CID: 2781315

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.380922
• LogD (pH = 7.4): 6.380922
• Log P: 6.380922
• 摩尔折射率: 118.9162 cm^3
• 极化性: 46.668854 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