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

• ChemBase编号: 278864
• 分子式: C5H7F7N2O3S2
• 平均质量: 340.2395024
• 单一同位素质量: 339.97863163
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(C(F)F)(CSC(=N)N)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.FC(C(CSC(=N)N)(F)F)F
• InChI: InChI=1S/C4H6F4N2S.CHF3O3S/c5-2(6)4(7,8)1-11-3(9)10;2-1(3,4)8(5,6)7/h2H,1H2,(H3,9,10);(H,5,6,7)
• InChIKey: XYGVPLQKBLXVJF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21602420
• PubChem SID: 164334774
• PubChem CID: 71758760

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3223388
• LogD (pH = 7.4): -1.2458872
• Log P: 1.0920521
• 摩尔折射率: 44.5213 cm^3
• 极化性: 12.596425 Å^3
• 极化表面积: 49.87 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

• 熔点: 91 - 93°C
• 疏水性(logP): 1.166

产品相关信息

• 纯度: 95%