4-[2-(5-carboxy-2-methylthiophen-3-yl)cyclopent-1-en-1-yl]-5-methylthiophene-2-carboxylic acid

• ChemBase编号: 277147
• 分子式: C17H16O4S2
• 平均质量: 348.43654
• 单一同位素质量: 348.04900099
• SMILES: Cc1sc(cc1C1=C(CCC1)c1cc(sc1C)C(=O)O)C(=O)O
• Canonical SMILES: Cc1sc(cc1C1=C(CCC1)c1cc(sc1C)C(=O)O)C(=O)O
• InChI: InChI=1S/C17H16O4S2/c1-8-12(6-14(22-8)16(18)19)10-4-3-5-11(10)13-7-15(17(20)21)23-9(13)2/h6-7H,3-5H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: POIJCCQDBMTISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-carboxy-2-methylthiophen-3-yl)cyclopent-1-en-1-yl]-5-methylthiophene-2-carboxylic acid
• IUPAC传统名: 4-[2-(5-carboxy-2-methylthiophen-3-yl)cyclopent-1-en-1-yl]-5-methylthiophene-2-carboxylic acid
• 别名: 4-[2-(5-carboxy-2-methylthien-3-yl)cyclopent-1-en-1-yl]-5-methylthiophene-2-carboxylic acid

登记号

• MDL号: MFCD19382350
• PubChem SID: 164333057
• PubChem CID: 11405324

理论计算性质

• Acid pKa: 3.064859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.085058
• LogD (pH = 7.4): -1.4972066
• Log P: 5.325369
• 摩尔折射率: 91.2804 cm^3
• 极化性: 33.91144 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.469

产品相关信息

• 纯度: 95%