1,1,1-trifluoro-N,N-bis(3,5,5-trimethylhexyl)methanesulfonamide

• ChemBase编号: 179110
• 分子式: C19H38F3NO2S
• 平均质量: 401.5707296
• 单一同位素质量: 401.25753512
• SMILES: C(CC(CCN(CCC(CC(C)(C)C)C)S(=O)(=O)C(F)(F)F)C)(C)(C)C
• Canonical SMILES: CC(CC(C)(C)C)CCN(S(=O)(=O)C(F)(F)F)CCC(CC(C)(C)C)C
• InChI: InChI=1S/C19H38F3NO2S/c1-15(13-17(3,4)5)9-11-23(26(24,25)19(20,21)22)12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3
• InChIKey: MGKIYGVCNYCAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoro-N,N-bis(3,5,5-trimethylhexyl)methanesulfonamide
• IUPAC传统名: 1,1,1-trifluoro-N,N-bis(3,5,5-trimethylhexyl)methanesulfonamide
• 别名: N-Trifluoromethylsulfonyl-N,N-di(3,5,5-trimethylhexyl)amine

登记号

• PubChem SID: 164235020
• PubChem CID: 71752768

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.1947565
• LogD (pH = 7.4): 7.1947565
• Log P: 7.1947565
• 摩尔折射率: 101.6065 cm^3
• 极化性: 40.22902 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - T791795

Used in the preparation of N-nitrosoamines series.