4-ethyl-5-(4-methylphenyl)thiophene-2-carboxylic acid

• ChemBase编号: 122193
• 分子式: C14H14O2S
• 平均质量: 246.32476
• 单一同位素质量: 246.07145069
• SMILES: s1c(c(cc1C(=O)O)CC)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(sc1c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C14H14O2S/c1-3-10-8-12(14(15)16)17-13(10)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3,(H,15,16)
• InChIKey: KUUFNHKWKCKRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-(4-methylphenyl)thiophene-2-carboxylic acid
• IUPAC传统名: 4-ethyl-5-(4-methylphenyl)thiophene-2-carboxylic acid
• 别名: 4-ethyl-5-(p-tolyl)thiophene-2-carboxylic acid; 4-ethyl-5-(4-methylphenyl)thiophene-2-carboxylic acid

登记号

• MDL号: MFCD05861654
• PubChem SID: 162216546
• PubChem CID: 7018632

理论计算性质

• Acid pKa: 3.3482308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.522062
• LogD (pH = 7.4): 1.2436235
• Log P: 4.659053
• 摩尔折射率: 69.8078 cm^3
• 极化性: 27.640951 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.974

产品相关信息

• 纯度: 95%