[8-(methanesulfonylsulfanyl)octyl]tris(2-methylpropyl)azanium bromide

• ChemBase编号: 179154
• 分子式: C21H46BrNO2S2
• 平均质量: 488.62944
• 单一同位素质量: 487.21533372
• SMILES: C(CCCCCCCSS(=O)(=O)C)[N+](CC(C)C)(CC(C)C)CC(C)C.[Br-]
• Canonical SMILES: CC(C[N+](CC(C)C)(CC(C)C)CCCCCCCCSS(=O)(=O)C)C.[Br-]
• InChI: InChI=1S/C21H46NO2S2.BrH/c1-19(2)16-22(17-20(3)4,18-21(5)6)14-12-10-8-9-11-13-15-25-26(7,23)24;/h19-21H,8-18H2,1-7H3;1H/q+1;/p-1
• InChIKey: AYPCIIZFMXFNCP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [8-(methanesulfonylsulfanyl)octyl]tris(2-methylpropyl)azanium bromide
• IUPAC传统名: [8-(methanesulfonylsulfanyl)octyl]tris(2-methylpropyl)azanium bromide
• 别名: MTS-TIBAO; 8-(Triisobutylammonium)octyl Methanethiosulfonate Bromide

登记号

• PubChem SID: 164235064
• PubChem CID: 45040625

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8573457
• LogD (pH = 7.4): 1.8573457
• Log P: 1.8573457
• 摩尔折射率: 130.592 cm^3
• 极化性: 48.18181 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true