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

• ChemBase编号: 235544
• 分子式: C4H6F6N2O3S2
• 平均质量: 308.2224592
• 单一同位素质量: 307.97240338
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(CSC(=N)N)(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.NC(=N)SCC(F)(F)F
• InChI: InChI=1S/C3H5F3N2S.CHF3O3S/c4-3(5,6)1-9-2(7)8;2-1(3,4)8(5,6)7/h1H2,(H3,7,8);(H,5,6,7)
• InChIKey: AEXVSWAOYBCVHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22196408
• PubChem SID: 164291454
• PubChem CID: 71755537

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3238019
• LogD (pH = 7.4): -1.2424113
• Log P: 1.0905132
• 摩尔折射率: 40.3294 cm^3
• 极化性: 10.856938 Å^3
• 极化表面积: 49.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 78 - 80°C
• 疏水性(logP): 0.369

产品相关信息

• 纯度: 95%