4-phenyl-4-sulfanyl-2-(trifluoromethyl)butanoic acid

• ChemBase编号: 97496
• 分子式: C11H11F3O2S
• 平均质量: 264.2640496
• 单一同位素质量: 264.04318525
• SMILES: SC(c1ccccc1)CC(C(=O)O)C(F)(F)F
• Canonical SMILES: SC(c1ccccc1)CC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H11F3O2S/c12-11(13,14)8(10(15)16)6-9(17)7-4-2-1-3-5-7/h1-5,8-9,17H,6H2,(H,15,16)
• InChIKey: MLQCOPQFYBPBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-4-sulfanyl-2-(trifluoromethyl)butanoic acid
• IUPAC传统名: 4-phenyl-4-sulfanyl-2-(trifluoromethyl)butanoic acid
• 别名: 4-Phenyl-4-thio-2-(trifluoromethyl)butanoic acid

登记号

• MDL号: MFCD05854259
• PubChem SID: 162084103
• PubChem CID: 3499825

理论计算性质

• Acid pKa: 4.209423
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0145354
• LogD (pH = 7.4): 0.2957426
• Log P: 3.324325
• 摩尔折射率: 59.6679 cm^3
• 极化性: 22.471575 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

安全信息

• 保存注意事项: Irritant