2-methyl-3-[(trifluoromethyl)sulfanyl]propanoic acid

• ChemBase编号: 284190
• 分子式: C5H7F3O2S
• 平均质量: 188.1680896
• 单一同位素质量: 188.01188512
• SMILES: C(SCC(C(=O)O)C)(F)(F)F
• Canonical SMILES: CC(C(=O)O)CSC(F)(F)F
• InChI: InChI=1S/C5H7F3O2S/c1-3(4(9)10)2-11-5(6,7)8/h3H,2H2,1H3,(H,9,10)
• InChIKey: HZVCHEKQOTXKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(trifluoromethyl)sulfanyl]propanoic acid
• IUPAC传统名: 2-methyl-3-[(trifluoromethyl)sulfanyl]propanoic acid
• 别名: 2-methyl-3-[(trifluoromethyl)sulfanyl]propanoic acid

登记号

• MDL号: MFCD20502089
• PubChem SID: 180669721
• PubChem CID: 54595896

理论计算性质

• Acid pKa: 3.6363358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8580001
• LogD (pH = 7.4): -0.61171883
• Log P: 2.718293
• 摩尔折射率: 34.526 cm^3
• 极化性: 13.264625 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.856

产品相关信息

• 纯度: 95%