5-sulfamoyl-2-[3-(trifluoromethyl)phenyl]benzoic acid

• ChemBase编号: 260006
• 分子式: C14H10F3NO4S
• 平均质量: 345.2937096
• 单一同位素质量: 345.02826347
• SMILES: S(=O)(=O)(c1cc(c(c2cc(C(F)(F)F)ccc2)cc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(ccc1c1cccc(c1)C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C14H10F3NO4S/c15-14(16,17)9-3-1-2-8(6-9)11-5-4-10(23(18,21)22)7-12(11)13(19)20/h1-7H,(H,19,20)(H2,18,21,22)
• InChIKey: RAYDPBBVBXFQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-sulfamoyl-2-[3-(trifluoromethyl)phenyl]benzoic acid
• IUPAC传统名: 5-sulfamoyl-2-[3-(trifluoromethyl)phenyl]benzoic acid
• 别名: 5-sulfamoyl-2-[3-(trifluoromethyl)phenyl]benzoic acid

登记号

• MDL号: MFCD09042351
• PubChem SID: 164315916
• PubChem CID: 16768723

理论计算性质

• Acid pKa: 3.3606594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6367837
• LogD (pH = 7.4): -0.6511206
• Log P: 2.7619333
• 摩尔折射率: 76.582 cm^3
• 极化性: 30.053669 Å^3
• 极化表面积: 97.46 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

• 熔点: 181 - 183°C
• 疏水性(logP): 2.351

产品相关信息

• 纯度: 95%