5-(3,4-dimethylphenoxymethyl)thiophene-2-carboxylic acid

• ChemBase编号: 283806
• 分子式: C14H14O3S
• 平均质量: 262.32416
• 单一同位素质量: 262.06636531
• SMILES: c1(sc(cc1)COc1cc(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C14H14O3S/c1-9-3-4-11(7-10(9)2)17-8-12-5-6-13(18-12)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
• InChIKey: HXNLMJOQNLGIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)thiophene-2-carboxylic acid
• 别名: 5-(3,4-dimethylphenoxymethyl)thiophene-2-carboxylic acid

登记号

• MDL号: MFCD06804701
• PubChem SID: 180669337
• PubChem CID: 19620511

理论计算性质

• Acid pKa: 3.334362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1195965
• LogD (pH = 7.4): 0.8512012
• Log P: 4.269794
• 摩尔折射率: 71.1464 cm^3
• 极化性: 26.983301 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.284

产品相关信息

• 纯度: 95%