N'-methyl[(2,2,3,3-tetrafluoropropyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

• ChemBase编号: 278865
• 分子式: C6H9F7N2O3S2
• 平均质量: 354.2660824
• 单一同位素质量: 353.9942817
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(C(F)F)(CS/C(=N/C)/N)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.FC(C(CS/C(=N/C)/N)(F)F)F
• InChI: InChI=1S/C5H8F4N2S.CHF3O3S/c1-11-4(10)12-2-5(8,9)3(6)7;2-1(3,4)8(5,6)7/h3H,2H2,1H3,(H2,10,11);(H,5,6,7)
• InChIKey: OBWKXIGMPGLSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-methyl[(2,2,3,3-tetrafluoropropyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid
• IUPAC传统名: N'-methyl(2,2,3,3-tetrafluoropropyl)sulfanylmethanimidamide; trifluoromethanesulfonic acid
• 别名: N'-methyl[(2,2,3,3-tetrafluoropropyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

登记号

• MDL号: MFCD21602421
• PubChem SID: 164334775
• PubChem CID: 71758762

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0941579
• LogD (pH = 7.4): -0.79398644
• Log P: 1.3157282
• 摩尔折射率: 39.0031 cm^3
• 极化性: 14.34054 Å^3
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.222

产品相关信息

• 纯度: 95%