2-phenyl-2-[3-(trifluoromethyl)benzenesulfonamido]acetic acid

• ChemBase编号: 39620
• 分子式: C15H12F3NO4S
• 平均质量: 359.3202896
• 单一同位素质量: 359.04391353
• SMILES: S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO4S/c16-15(17,18)11-7-4-8-12(9-11)24(22,23)19-13(14(20)21)10-5-2-1-3-6-10/h1-9,13,19H,(H,20,21)
• InChIKey: XYHSYEXRCKCHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-2-[3-(trifluoromethyl)benzenesulfonamido]acetic acid
• IUPAC传统名: phenyl(3-(trifluoromethyl)benzenesulfonamido)acetic acid
• 别名: 2-Phenyl-2-({[3-(trifluoromethyl)phenyl]-sulfonyl}amino)acetic acid; Phenyl({[3-(trifluoromethyl)phenyl]sulphonyl}amino)acetic acid; N-[Carboxy(phenyl)methyl]-3-(trifluoromethyl)benzenesulphonamide; N-{[3-(Trifluoromethyl)phenyl]sulphonyl}-DL-phenylglycine 97%; 2-phenyl-2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)acetic acid

登记号

• CAS号: 250714-41-1
• MDL号: MFCD00172802
• PubChem SID: 161002927
• PubChem CID: 2776441

理论计算性质

• Acid pKa: 3.2867799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8998076
• LogD (pH = 7.4): -0.334681
• Log P: 3.095214
• 摩尔折射率: 79.5288 cm^3
• 极化性: 30.658033 Å^3
• 极化表面积: 83.47 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: 169 - 171 °C; 169-171°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%