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

• ChemBase编号: 252580
• 分子式: C15H14O2S
• 平均质量: 258.33546
• 单一同位素质量: 258.07145069
• SMILES: c1(c2c(sc1)CC(CC2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C15H14O2S/c16-15(17)13-9-18-14-8-11(6-7-12(13)14)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,16,17)
• InChIKey: ZJGLZSUOMCGIQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444411
• PubChem SID: 164308490
• PubChem CID: 16227305

理论计算性质

• Acid pKa: 3.5377364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4614203
• LogD (pH = 7.4): 1.0530188
• Log P: 4.416787
• 摩尔折射率: 72.4839 cm^3
• 极化性: 27.31272 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.629

产品相关信息

• 纯度: 95%