[3-(methanesulfonylsulfanyl)propyl]tris(propan-2-yl)azanium bromide

• ChemBase编号: 179162
• 分子式: C13H30BrNO2S2
• 平均质量: 376.4168
• 单一同位素质量: 375.09013321
• SMILES: C(CCSS(=O)(=O)C)[N+](C(C)C)(C(C)C)C(C)C.[Br-]
• Canonical SMILES: CC([N+](C(C)C)(C(C)C)CCCSS(=O)(=O)C)C.[Br-]
• InChI: InChI=1S/C13H30NO2S2.BrH/c1-11(2)14(12(3)4,13(5)6)9-8-10-17-18(7,15)16;/h11-13H,8-10H2,1-7H3;1H/q+1;/p-1
• InChIKey: SQSBYYUHOYMMDT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [3-(methanesulfonylsulfanyl)propyl]tris(propan-2-yl)azanium bromide
• IUPAC传统名: triisopropyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide
• 别名: MTS-TIPAP; 3-(Triisopropylammonium)propyl Methanethiosulfonate Bromide; MTS-TIPAO; 8-(Triisopropylammonium)octyl Methanethiosulfonate Bromide

登记号

• PubChem SID: 164235072
• PubChem CID: 45040629

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8510522
• LogD (pH = 7.4): -1.8510522
• Log P: -1.8510522
• 摩尔折射率: 93.813 cm^3
• 极化性: 33.44043 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true