N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2-chloroethanimidamide

• ChemBase编号: 95628
• 分子式: C10H7ClF6N2O2S
• 平均质量: 368.6831992
• 单一同位素质量: 367.98209547
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=N)CCl
• Canonical SMILES: ClCC(=N)NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H7ClF6N2O2S/c11-4-8(18)19-22(20,21)7-2-5(9(12,13)14)1-6(3-7)10(15,16)17/h1-3H,4H2,(H2,18,19)
• InChIKey: YYABOKCHUABDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2-chloroethanimidamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2-chloroethanimidamide
• 别名: N1-(2-chloroethanimidoyl)-3,5-di(trifluoromethyl)benzene-1-sulphonamide

登记号

• MDL号: MFCD00120481
• PubChem SID: 162082277
• PubChem CID: 9582276

理论计算性质

• Acid pKa: 9.441642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.873532
• LogD (pH = 7.4): 2.8701088
• Log P: 2.8735871
• 摩尔折射率: 76.9544 cm^3
• 极化性: 24.957336 Å^3
• 极化表面积: 70.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true