2-methyl-2-[2-(2-methylheptane-2-sulfonyl)ethanesulfonyl]heptane

• ChemBase编号: 109796
• 分子式: C18H38O4S2
• 平均质量: 382.62192
• 单一同位素质量: 382.2211517
• SMILES: CCCCCC(C)(C)S(=O)(=O)CCS(=O)(=O)C(C)(C)CCCCC
• Canonical SMILES: CCCCCC(S(=O)(=O)CCS(=O)(=O)C(CCCCC)(C)C)(C)C
• InChI: InChI=1S/C18H38O4S2/c1-7-9-11-13-17(3,4)23(19,20)15-16-24(21,22)18(5,6)14-12-10-8-2/h7-16H2,1-6H3
• InChIKey: DYBMWSMLXAEZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[2-(2-methylheptane-2-sulfonyl)ethanesulfonyl]heptane
• IUPAC传统名: 2-methyl-2-[2-(2-methylheptane-2-sulfonyl)ethanesulfonyl]heptane
• 别名: 1,2-BIS(tert-OCTYLSULFONYL) ETHANE

登记号

• PubChem SID: 162106338
• PubChem CID: 25021309

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2644215
• LogD (pH = 7.4): 4.2644215
• Log P: 4.2644215
• 摩尔折射率: 101.871 cm^3
• 极化性: 42.2339 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05212614

MP Biomedicals Rare Chemical collection