N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-N-(2,6-dibromo-4-methylphenyl)-3,5-bis(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 96553
• 分子式: C23H11Br2F12NO4S2
• 平均质量: 817.2565784
• 单一同位素质量: 814.83046248
• SMILES: N(c1c(cc(cc1Br)C)Br)(S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cc1cc(Br)c(c(c1)Br)N(S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H11Br2F12NO4S2/c1-10-2-17(24)19(18(25)3-10)38(43(39,40)15-6-11(20(26,27)28)4-12(7-15)21(29,30)31)44(41,42)16-8-13(22(32,33)34)5-14(9-16)23(35,36)37/h2-9H,1H3
• InChIKey: FSLUIUHENRQGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-N-(2,6-dibromo-4-methylphenyl)-3,5-bis(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-N-(2,6-dibromo-4-methylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
• 别名: N-{[3,5-bis(trifluoromethyl)phenyl]sulphonyl}-N-(2,6-dibromo-4-methylphenyl)-3,5-bis(trifluoromethyl)benzenesulphonamide

登记号

• MDL号: MFCD00662513
• PubChem SID: 162083202
• PubChem CID: 2781705

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 9.621405
• LogD (pH = 7.4): 9.621405
• Log P: 9.621405
• 摩尔折射率: 140.3877 cm^3
• 极化性: 52.751957 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false