diethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate

• ChemBase编号: 165396
• 分子式: C8H19O5PS2
• 平均质量: 290.337221
• 单一同位素质量: 290.04115234
• SMILES: O(P(=O)(SCCS(=O)(=O)CC)OCC)CC
• Canonical SMILES: CCOP(=O)(SCCS(=O)(=O)CC)OCC
• InChI: InChI=1S/C8H19O5PS2/c1-4-12-14(9,13-5-2)15-7-8-16(10,11)6-3/h4-8H2,1-3H3
• InChIKey: VMXCTQSDRPKAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate
• IUPAC传统名: diethyl [2-(ethanesulfonyl)ethyl]sulfanylphosphonate
• 别名: O,O-Diethyl Phosphorothioic Acid S-[2-(Ethylsulfinyl)ethyl] Ester; Isosystox Sulfoxide; O,O-Diethyl S-[2-(Ethylsulfinyl)ethyl]phosphorothioate; Systox Sulfoxide; Demeton-S Sulfoxide; O,O-Diethylphosphorothioic Acid S-[2-(Ethylsulfonyl)ethyl] Ester; Demeton Sulfone; Demeton Thiol Sulfone; Demeton-S Sulfone; Isosystox Sulfone; O,O-Diethyl S-[2-(Ethylsulfonyl)ethyl]phosphorothioate; Demeton-S Sulfone

登记号

• CAS号: 2496-91-5; 2496-92-6
• PubChem SID: 162259529
• PubChem CID: 17239

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28232658
• LogD (pH = 7.4): 0.28232658
• Log P: 0.28232658
• 摩尔折射率: 66.9383 cm^3
• 极化性: 27.57665 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere; Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D231390

A metabolite of Demeton-S (D231360).

Toronto Research Chemicals - D231385

A metabolite of Demeton-S (D231360).

参考文献

• Szeto, S.Y., et al.: J. Agric. Food Chem., 30, 1082 (1982)
• Szeto, S.Y., et al.: J. Agric. Food Chem., 30, 1082 (1982)