3-({4-[(difluoromethyl)sulfanyl]phenyl}sulfamoyl)benzoic acid

• ChemBase编号: 228422
• 分子式: C14H11F2NO4S2
• 平均质量: 359.3682464
• 单一同位素质量: 359.00975628
• SMILES: S(=O)(=O)(Nc1ccc(SC(F)F)cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: FC(Sc1ccc(cc1)NS(=O)(=O)c1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C14H11F2NO4S2/c15-14(16)22-11-6-4-10(5-7-11)17-23(20,21)12-3-1-2-9(8-12)13(18)19/h1-8,14,17H,(H,18,19)
• InChIKey: RXJZUNUPHJTJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(difluoromethyl)sulfanyl]phenyl}sulfamoyl)benzoic acid
• IUPAC传统名: 3-({4-[(difluoromethyl)sulfanyl]phenyl}sulfamoyl)benzoic acid
• 别名: 3-(4-Difluoromethylsulfanyl-phenylsulfamoyl)-benzoic acid

登记号

• MDL号: MFCD02704617
• PubChem SID: 164284332
• PubChem CID: 2318079

理论计算性质

• Acid pKa: 3.743625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0477922
• LogD (pH = 7.4): 0.39382312
• Log P: 3.806265
• 摩尔折射率: 83.0831 cm^3
• 极化性: 32.02176 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

• 疏水性(logP): 3.796

产品相关信息

• 纯度: 95%