3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)thiophene-2-carboxylic acid

• ChemBase编号: 39614
• 分子式: C13H9F3O2S2
• 平均质量: 318.3345696
• 单一同位素质量: 317.99960619
• SMILES: c1(c(ccs1)SCc1cc(ccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H9F3O2S2/c14-13(15,16)9-3-1-2-8(6-9)7-20-10-4-5-19-11(10)12(17)18/h1-6H,7H2,(H,17,18)
• InChIKey: FLNQMEYIAHXFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)thiophene-2-carboxylic acid
• IUPAC传统名: 3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)thiophene-2-carboxylic acid
• 别名: 3-[3-(Trifluoromethyl)benzylthio]thiophene-2-carboxylic acid 97%; 3-{[3-(Trifluoromethyl)benzyl]sulfanyl}-2-thiophenecarboxylic acid

登记号

• MDL号: MFCD00663855
• PubChem SID: 161002921
• PubChem CID: 2777467

理论计算性质

• Acid pKa: 3.2717435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.460835
• LogD (pH = 7.4): 1.2385372
• Log P: 4.6704707
• 摩尔折射率: 73.5985 cm^3
• 极化性: 27.033602 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 178 - 180 °C; 178-180°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%