3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid

• ChemBase编号: 261693
• 分子式: C8H3F3O2S2
• 平均质量: 252.2334296
• 单一同位素质量: 251.952656
• SMILES: c1(c(sc2c1scc2)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1sc2c(c1C(F)(F)F)scc2
• InChI: InChI=1S/C8H3F3O2S2/c9-8(10,11)4-5-3(1-2-14-5)15-6(4)7(12)13/h1-2H,(H,12,13)
• InChIKey: LHUIOKSVKKVJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid
• IUPAC传统名: 3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid
• 别名: 3-(trifluoromethyl)thieno[3,2-b]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD12912955
• PubChem SID: 164317603
• PubChem CID: 45791869

理论计算性质

• Acid pKa: 3.1937401
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1205184
• LogD (pH = 7.4): -0.042848077
• Log P: 3.4036894
• 摩尔折射率: 49.302 cm^3
• 极化性: 18.962566 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.11

产品相关信息

• 纯度: 95%