5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid

• ChemBase编号: 275171
• 分子式: C10H7F3O2S
• 平均质量: 248.2215896
• 单一同位素质量: 248.01188512
• SMILES: S1C(C(=O)O)Cc2c1ccc(C(F)(F)F)c2
• Canonical SMILES: OC(=O)C1Sc2c(C1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H7F3O2S/c11-10(12,13)6-1-2-7-5(3-6)4-8(16-7)9(14)15/h1-3,8H,4H2,(H,14,15)
• InChIKey: CPFGNEVYZBMYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
• IUPAC传统名: 5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
• 别名: 5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid

登记号

• MDL号: MFCD18839100
• PubChem SID: 164331081
• PubChem CID: 54593553

理论计算性质

• Acid pKa: 3.5721996
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9756403
• LogD (pH = 7.4): -0.45473436
• Log P: 2.8978057
• 摩尔折射率: 54.0777 cm^3
• 极化性: 19.960367 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): 2.75

产品相关信息

• 纯度: 95%