bis[2-(methanesulfonylsulfanyl)ethyl]dimethylazanium chloride

• ChemBase编号: 162347
• 分子式: C8H20ClNO4S4
• 平均质量: 357.9617
• 单一同位素质量: 356.99636981
• SMILES: CS(=O)(=O)SCC[N+](CCSS(=O)(=O)C)(C)C.[Cl-]
• Canonical SMILES: CS(=O)(=O)SCC[N+](CCSS(=O)(=O)C)(C)C.[Cl-]
• InChI: InChI=1S/C8H20NO4S4.ClH/c1-9(2,5-7-14-16(3,10)11)6-8-15-17(4,12)13;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: BFRGHQCAWQJKFE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: bis[2-(methanesulfonylsulfanyl)ethyl]dimethylazanium chloride
• IUPAC传统名: bis[2-(methanesulfonylsulfanyl)ethyl]dimethylazanium chloride
• 别名: Methanesulfonothioic Acid S,S'-(1,4-Piperazinediyldi-2,1-ethanediyl) Ester; 2,2'-Bis(methanethiosulfonato)diethylpiperazine

登记号

• CAS号: 1811-55-8
• PubChem SID: 162256482
• PubChem CID: 71314087

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.9475574
• LogD (pH = 7.4): -4.9475574
• Log P: -4.9475574
• 摩尔折射率: 87.2099 cm^3
• 极化性: 31.6418 Å^3
• 极化表面积: 68.28 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

• 外观: Colourless Cyrstalline Solid
• 熔点: 174-176°C