2-[(2-nitro-4-{[3-(trifluoromethyl)phenyl]sulfamoyl}phenyl)sulfanyl]acetic acid

• ChemBase编号: 235600
• 分子式: C15H11F3N2O6S2
• 平均质量: 436.3828496
• 单一同位素质量: 436.00106274
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(SCC(=O)O)cc1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CSc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H11F3N2O6S2/c16-15(17,18)9-2-1-3-10(6-9)19-28(25,26)11-4-5-13(27-8-14(21)22)12(7-11)20(23)24/h1-7,19H,8H2,(H,21,22)
• InChIKey: CGJGMHPJCLONAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-nitro-4-{[3-(trifluoromethyl)phenyl]sulfamoyl}phenyl)sulfanyl]acetic acid
• IUPAC传统名: [(2-nitro-4-{[3-(trifluoromethyl)phenyl]sulfamoyl}phenyl)sulfanyl]acetic acid
• 别名: {[2-nitro-4-({[3-(trifluoromethyl)phenyl]amino}sulfonyl)phenyl]thio}acetic acid

登记号

• MDL号: MFCD06341677
• PubChem SID: 164291510
• PubChem CID: 3688950

理论计算性质

• Acid pKa: 2.3898447
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10000442
• LogD (pH = 7.4): -0.6335177
• Log P: 3.0736103
• 摩尔折射率: 95.1797 cm^3
• 极化性: 35.797253 Å^3
• 极化表面积: 129.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.777

产品相关信息

• 纯度: 95%