5-(4-tert-butylphenyl)-4-methylthiophene-2-carboxylic acid

• ChemBase编号: 122194
• 分子式: C16H18O2S
• 平均质量: 274.37792
• 单一同位素质量: 274.10275082
• SMILES: s1c(c(cc1C(=O)O)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Cc1cc(sc1c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C16H18O2S/c1-10-9-13(15(17)18)19-14(10)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3,(H,17,18)
• InChIKey: PPOWKZVFZODKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-tert-butylphenyl)-4-methylthiophene-2-carboxylic acid
• IUPAC传统名: 5-(4-tert-butylphenyl)-4-methylthiophene-2-carboxylic acid
• 别名: 5-(4-(tert-butyl)phenyl)-4-methylthiophene-2-carboxylic acid

登记号

• PubChem SID: 162216547
• PubChem CID: 7018649

理论计算性质

• Acid pKa: 3.3485043
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1093888
• LogD (pH = 7.4): 1.8307528
• Log P: 5.246119
• 摩尔折射率: 78.8315 cm^3
• 极化性: 31.327496 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: false