2-[(2,2,3,3-tetrafluoropropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine; trifluoromethanesulfonic acid

• ChemBase编号: 278867
• 分子式: C8H11F7N2O3S2
• 平均质量: 380.3033624
• 单一同位素质量: 380.00993176
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(C(F)F)(CSC1=NCCCN1)(F)F
• Canonical SMILES: OS(=O)(=O)C(F)(F)F.FC(C(CSC1=NCCCN1)(F)F)F
• InChI: InChI=1S/C7H10F4N2S.CHF3O3S/c8-5(9)7(10,11)4-14-6-12-2-1-3-13-6;2-1(3,4)8(5,6)7/h5H,1-4H2,(H,12,13);(H,5,6,7)
• InChIKey: DNWJVTOSABYULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2,3,3-tetrafluoropropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine; trifluoromethanesulfonic acid
• IUPAC传统名: 2-[(2,2,3,3-tetrafluoropropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine; trifluoromethanesulfonic acid
• 别名: 2-[(2,2,3,3-tetrafluoropropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine; trifluoromethanesulfonic acid

登记号

• MDL号: MFCD21602422
• PubChem SID: 164334777
• PubChem CID: 71758766

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9156458
• LogD (pH = 7.4): -0.2975525
• Log P: 1.4817723
• 摩尔折射率: 46.6741 cm^3
• 极化性: 17.200268 Å^3
• 极化表面积: 24.39 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: 103 - 105°C
• 疏水性(logP): 0.702

产品相关信息

• 纯度: 95%