4-methyl-5-[4-(propan-2-yl)phenyl]thiophene-2-carboxylic acid

• ChemBase编号: 122186
• 分子式: C15H16O2S
• 平均质量: 260.35134
• 单一同位素质量: 260.08710075
• SMILES: s1c(c(cc1C(=O)O)C)c1ccc(cc1)C(C)C
• Canonical SMILES: Cc1cc(sc1c1ccc(cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H16O2S/c1-9(2)11-4-6-12(7-5-11)14-10(3)8-13(18-14)15(16)17/h4-9H,1-3H3,(H,16,17)
• InChIKey: GBFPEJNVULONSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(propan-2-yl)phenyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-(4-isopropylphenyl)-4-methylthiophene-2-carboxylic acid
• 别名: 5-(4-isopropylphenyl)-4-methylthiophene-2-carboxylic acid; 4-methyl-5-[4-(propan-2-yl)phenyl]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD04971133
• PubChem SID: 162216539
• PubChem CID: 7017851

理论计算性质

• Acid pKa: 3.348556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.809391
• LogD (pH = 7.4): 1.5307176
• Log P: 4.946072
• 摩尔折射率: 74.3564 cm^3
• 极化性: 29.483692 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): 5.373

产品相关信息

• 纯度: 95%