7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase编号: 310594
• 分子式: C9H8O3S
• 平均质量: 196.22302
• 单一同位素质量: 196.01941512
• SMILES: c1(c2c(sc1)C(=O)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1csc2c1CCCC2=O
• InChI: InChI=1S/C9H8O3S/c10-7-3-1-2-5-6(9(11)12)4-13-8(5)7/h4H,1-3H2,(H,11,12)
• InChIKey: DIHMRAKCRQYYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC传统名: 7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylic acid
• 别名: 7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

登记号

• CAS号: 96334-46-2
• MDL号: MFCD00715704

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.124271795
• LogD (pH = 7.4): -1.5188204
• Log P: 1.851589
• 摩尔折射率: 48.4728 cm^3
• 极化性: 18.132723 Å^3
• 极化表面积: 54.37 Å^2