3-methyl-5-(piperazine-1-sulfonyl)thiophene-2,4-dicarboxylic acid

• ChemBase编号: 255963
• 分子式: C11H14N2O6S2
• 平均质量: 334.36866
• 单一同位素质量: 334.02932818
• SMILES: c1(S(=O)(=O)N2CCNCC2)c(c(c(s1)C(=O)O)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)c(sc1S(=O)(=O)N1CCNCC1)C(=O)O
• InChI: InChI=1S/C11H14N2O6S2/c1-6-7(9(14)15)11(20-8(6)10(16)17)21(18,19)13-4-2-12-3-5-13/h12H,2-5H2,1H3,(H,14,15)(H,16,17)
• InChIKey: WEKGYLLHXQBDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(piperazine-1-sulfonyl)thiophene-2,4-dicarboxylic acid
• IUPAC传统名: 3-methyl-5-(piperazine-1-sulfonyl)thiophene-2,4-dicarboxylic acid
• 别名: 3-methyl-5-(piperazin-1-ylsulfonyl)thiophene-2,4-dicarboxylic acid

登记号

• MDL号: MFCD06358040
• PubChem SID: 164311873
• PubChem CID: 2513415

理论计算性质

• Acid pKa: 2.7729437
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.158054
• LogD (pH = 7.4): -5.8475456
• Log P: -2.3247411
• 摩尔折射率: 74.3681 cm^3
• 极化性: 29.236576 Å^3
• 极化表面积: 124.01 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): -1.633

产品相关信息

• 纯度: 95%