1-bromo-N-bromomethanesulfonyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide

• ChemBase编号: 96064
• 分子式: C9H8Br2F3NO4S2
• 平均质量: 475.0973296
• 单一同位素质量: 472.8213584
• SMILES: N(c1cc(ccc1)C(F)(F)F)(S(=O)(=O)CBr)S(=O)(=O)CBr
• Canonical SMILES: BrCS(=O)(=O)N(S(=O)(=O)CBr)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8Br2F3NO4S2/c10-5-20(16,17)15(21(18,19)6-11)8-3-1-2-7(4-8)9(12,13)14/h1-4H,5-6H2
• InChIKey: PDZJXSAHDUGXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo-N-bromomethanesulfonyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
• IUPAC传统名: 1-bromo-N-bromomethanesulfonyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
• 别名: bromo-N-[(bromomethyl)sulphonyl]-N-[3-(trifluoromethyl)phenyl]methanesulphonamide

登记号

• MDL号: MFCD00174736
• PubChem SID: 162082713
• PubChem CID: 2780914

理论计算性质

• Acid pKa: 19.21202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6256113
• LogD (pH = 7.4): 2.6256113
• Log P: 2.6256113
• 摩尔折射率: 77.2708 cm^3
• 极化性: 31.183147 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true