2-[2-nitro-4-(trifluoromethyl)benzenesulfinyl]acetic acid

• ChemBase编号: 311780
• 分子式: C9H6F3NO5S
• 平均质量: 297.2078496
• 单一同位素质量: 296.99187796
• SMILES: c1([N+](=O)[O-])c(S(=O)CC(=O)O)ccc(C(F)(F)F)c1
• Canonical SMILES: OC(=O)CS(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H6F3NO5S/c10-9(11,12)5-1-2-7(6(3-5)13(16)17)19(18)4-8(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: YRJUVGJXBGUUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-nitro-4-(trifluoromethyl)benzenesulfinyl]acetic acid
• IUPAC传统名: [2-nitro-4-(trifluoromethyl)benzenesulfinyl]acetic acid
• 别名: {[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetic acid

登记号

• CAS号: 957372-02-0
• MDL号: MFCD02975864

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9945759
• LogD (pH = 7.4): -2.014371
• Log P: 1.4590441
• 摩尔折射率: 58.715 cm^3
• 极化性: 21.685442 Å^3
• 极化表面积: 97.51 Å^2