2-[({[4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid

• ChemBase编号: 41316
• 分子式: C11H10F3NO3S
• 平均质量: 293.2622096
• 单一同位素质量: 293.03334885
• SMILES: c1(ccc(NC(=O)CSCC(=O)O)cc1)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CSCC(=O)O
• InChI: InChI=1S/C11H10F3NO3S/c12-11(13,14)7-1-3-8(4-2-7)15-9(16)5-19-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
• InChIKey: DDWNXOMTWKGOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid
• IUPAC传统名: [({[4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid
• 别名: 2-({2-oxo-2-[4-(trifluoromethyl)anilino]ethyl}sulfanyl)acetic acid; Thiodiacetic acid mono-4-(trifluoromethyl)anilide; 2-({2-Oxo-2-[4-(trifluoromethyl)anilino]-ethyl}sulfanyl)acetic acid

登记号

• MDL号: MFCD00202307
• PubChem SID: 162046079
• PubChem CID: 2775903

理论计算性质

• Acid pKa: 3.7470126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11564419
• LogD (pH = 7.4): -1.416889
• Log P: 1.8690287
• 摩尔折射率: 65.6071 cm^3
• 极化性: 23.820599 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 121 - 123 °C; 121-123°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%