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

• ChemBase编号: 278868
• 分子式: C10H15F7N2O4S2
• 平均质量: 424.3559224
• 单一同位素质量: 424.03614651
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(C(F)F)(CS/C(=N/CC1OCCC1)/N)(F)F
• Canonical SMILES: OS(=O)(=O)C(F)(F)F.N/C(=N\CC1CCCO1)/SCC(C(F)F)(F)F
• InChI: InChI=1S/C9H14F4N2OS.CHF3O3S/c10-7(11)9(12,13)5-17-8(14)15-4-6-2-1-3-16-6;2-1(3,4)8(5,6)7/h6-7H,1-5H2,(H2,14,15);(H,5,6,7)
• InChIKey: FOIBKRWSHJGZES-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22056446
• PubChem SID: 164334778
• PubChem CID: 71758768

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6324147
• LogD (pH = 7.4): 0.32336894
• Log P: 1.7343172
• 摩尔折射率: 57.2578 cm^3
• 极化性: 21.550644 Å^3
• 极化表面积: 47.61 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: 86 - 88°C
• 疏水性(logP): 2.561

产品相关信息

• 纯度: 95%