diethyl {[(ethanesulfinyl)methyl]sulfanyl}phosphonate

• ChemBase编号: 90343
• 分子式: C7H17O4PS2
• 平均质量: 260.311241
• 单一同位素质量: 260.03058765
• SMILES: P(=O)(SCS(=O)CC)(OCC)OCC
• Canonical SMILES: CCOP(=O)(SCS(=O)CC)OCC
• InChI: InChI=1S/C7H17O4PS2/c1-4-10-12(8,11-5-2)13-7-14(9)6-3/h4-7H2,1-3H3
• InChIKey: RCRHKXGEYNVPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl {[(ethanesulfinyl)methyl]sulfanyl}phosphonate
• IUPAC传统名: phorate oxon sulfoxide
• 别名: Phosphorothioic Acid O,O-Diethyl S-[(Ethylsulfinyl)methyl] Ester; Phoratoxon Sulfoxide; Phorate Oxon Sulfoxide; Phorate-sulphoxide; O,O-Diethyl S-[(ethylsulphinyl)methyl] thiophosphate

登记号

• CAS号: 2588-05-8
• MDL号: MFCD00155406
• PubChem SID: 162077160
• PubChem CID: 17426

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.30917668
• LogD (pH = 7.4): 0.30917668
• Log P: 0.30917668
• 摩尔折射率: 62.5954 cm^3
• 极化性: 25.133137 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 6.5°C
• 沸点: 80.7°C
• 闪点: -26°C
• 密度: 0.78

安全信息

• 保存注意事项: Highly Flammable/Harmful/Irritant

详细说明

Toronto Research Chemicals - P353520

Phorate Oxon Sulfoxide is a major metabolite of Phorate (P353500), an inhibitor of acetylcholinesterase and pseudocholinesterase.

参考文献

• Boshoff, P.R., et al.: J. Agr. Food Chem., 27, 626 (1979)