4-chloro-2-methylphenyl N-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]carbamate

• ChemBase编号: 81572
• 分子式: C12H17ClNO4PS
• 平均质量: 337.759441
• 单一同位素质量: 337.03044334
• SMILES: P(=S)(NC(=O)Oc1ccc(cc1C)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=S)(NC(=O)Oc1ccc(cc1C)Cl)OCC
• InChI: InChI=1S/C12H17ClNO4PS/c1-4-16-19(20,17-5-2)14-12(15)18-11-7-6-10(13)8-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,15,20)
• InChIKey: AODFMUAVGDIZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methylphenyl N-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]carbamate
• IUPAC传统名: 4-chloro-2-methylphenyl N-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]carbamate
• 别名: 4-Chloro-2-methylphenyl diethoxythiophosphinyl carbamate

登记号

• MDL号: MFCD00122119
• PubChem SID: 162068691
• PubChem CID: 2777463

理论计算性质

• Acid pKa: 6.3929877
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.101755
• LogD (pH = 7.4): 3.4342232
• Log P: 4.1477513
• 摩尔折射率: 83.4531 cm^3
• 极化性: 33.169685 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true