methyl 3-sulfamoyl-5-(trifluoromethyl)benzoate

• ChemBase编号: 268773
• 分子式: C9H8F3NO4S
• 平均质量: 283.2243296
• 单一同位素质量: 283.0126134
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)cc(C(=O)OC)c1)N
• Canonical SMILES: COC(=O)c1cc(cc(c1)S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO4S/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)18(13,15)16/h2-4H,1H3,(H2,13,15,16)
• InChIKey: QHAVGCPXJJMNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-sulfamoyl-5-(trifluoromethyl)benzoate
• IUPAC传统名: methyl 3-sulfamoyl-5-(trifluoromethyl)benzoate
• 别名: methyl 3-sulfamoyl-5-(trifluoromethyl)benzoate

登记号

• MDL号: MFCD16622201
• PubChem SID: 164324683
• PubChem CID: 47003414

理论计算性质

• Acid pKa: 9.677566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4605764
• LogD (pH = 7.4): 1.4585774
• Log P: 1.460602
• 摩尔折射率: 56.2149 cm^3
• 极化性: 21.556307 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.757

产品相关信息

• 纯度: 95%