3-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

• ChemBase编号: 228704
• 分子式: C17H14F3NO4S
• 平均质量: 385.3575696
• 单一同位素质量: 385.05956359
• SMILES: S(=O)(=O)(N(c1cc(C(F)(F)F)ccc1)CC=C)c1cc(C(=O)O)ccc1
• Canonical SMILES: C=CCN(S(=O)(=O)c1cccc(c1)C(=O)O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3NO4S/c1-2-9-21(14-7-4-6-13(11-14)17(18,19)20)26(24,25)15-8-3-5-12(10-15)16(22)23/h2-8,10-11H,1,9H2,(H,22,23)
• InChIKey: JWOWGPWFVDXXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
• IUPAC传统名: 3-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
• 别名: 3-[Allyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-benzoic acid

登记号

• MDL号: MFCD03480005
• PubChem SID: 164284614
• PubChem CID: 2356964

理论计算性质

• Acid pKa: 3.7425988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1936193
• LogD (pH = 7.4): 0.6634623
• Log P: 3.9512684
• 摩尔折射率: 90.1795 cm^3
• 极化性: 33.992115 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.67

产品相关信息

• 纯度: 95%