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

• ChemBase编号: 278866
• 分子式: C9H15F7N2O3S2
• 平均质量: 396.3458224
• 单一同位素质量: 396.04123189
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(C(F)F)(CS/C(=N\CC)/NCC)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.CCN/C(=N/CC)/SCC(C(F)F)(F)F
• InChI: InChI=1S/C8H14F4N2S.CHF3O3S/c1-3-13-7(14-4-2)15-5-8(11,12)6(9)10;2-1(3,4)8(5,6)7/h6H,3-5H2,1-2H3,(H,13,14);(H,5,6,7)
• InChIKey: BDWZOOKBLKCYHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22056445
• PubChem SID: 164334776
• PubChem CID: 71758764

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.097184256
• LogD (pH = 7.4): 0.38021982
• Log P: 2.3069534
• 摩尔折射率: 53.2749 cm^3
• 极化性: 19.649725 Å^3
• 极化表面积: 24.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 53 - 55°C
• 疏水性(logP): 1.685

产品相关信息

• 纯度: 95%