2-[3,5-bis(methoxycarbonyl)-4-methylthiophene-2-sulfonamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 233031
• 分子式: C14H19NO8S3
• 平均质量: 425.49756
• 单一同位素质量: 425.02727957
• SMILES: c1(S(=O)(=O)NC(C(=O)O)CCSC)c(c(c(s1)C(=O)OC)C)C(=O)OC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1sc(c(c1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C14H19NO8S3/c1-7-9(12(18)22-2)14(25-10(7)13(19)23-3)26(20,21)15-8(11(16)17)5-6-24-4/h8,15H,5-6H2,1-4H3,(H,16,17)
• InChIKey: YTJKBBDBJDDGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(methoxycarbonyl)-4-methylthiophene-2-sulfonamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[3,5-bis(methoxycarbonyl)-4-methylthiophene-2-sulfonamido]-4-(methylsulfanyl)butanoic acid
• 别名: 2-({[3,5-bis(methoxycarbonyl)-4-methylthien-2-yl]sulfonyl}amino)-4-(methylthio)butanoic acid

登记号

• MDL号: MFCD04632070
• PubChem SID: 164288941
• PubChem CID: 3806169

理论计算性质

• Acid pKa: 2.9900472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3767034
• LogD (pH = 7.4): -1.6535406
• Log P: 2.1003811
• 摩尔折射率: 95.9214 cm^3
• 极化性: 38.061043 Å^3
• 极化表面积: 136.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.256

产品相关信息

• 纯度: 95%