3-bromo-N,N-diethyl-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 99970
• 分子式: C11H13BrF3NO2S
• 平均质量: 360.1906296
• 单一同位素质量: 358.98024632
• SMILES: Brc1cc(cc(c1)S(=O)(=O)N(CC)CC)C(F)(F)F
• Canonical SMILES: CCN(S(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C11H13BrF3NO2S/c1-3-16(4-2)19(17,18)10-6-8(11(13,14)15)5-9(12)7-10/h5-7H,3-4H2,1-2H3
• InChIKey: SGMCPKZHSCXYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-N,N-diethyl-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-bromo-N,N-diethyl-5-(trifluoromethyl)benzenesulfonamide
• 别名: 3-Bromo-N,N-diethyl-5-(trifluoromethyl)benzenesulphonamide; 3-Bromo-5-(N,N-diethylsulphamoyl)benzotrifluoride; 3-Bromo-N,N-diethyl-5-(trifluoromethyl)benzenesulfonamide

登记号

• CAS号: 951885-25-9
• MDL号: MFCD09800988
• PubChem SID: 162086216
• PubChem CID: 26986208

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3868458
• LogD (pH = 7.4): 3.3868458
• Log P: 3.3868458
• 摩尔折射率: 71.103 cm^3
• 极化性: 27.260042 Å^3
• 极化表面积: 37.38 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: 44-45°C

安全信息

• 保存注意事项: Irritant/Keep Cold

产品相关信息

• 纯度: 95+%