2-chloro-N-(3-fluoro-2,4-dimethylbenzenesulfonyl)ethanimidamide

• ChemBase编号: 95631
• 分子式: C10H12ClFN2O2S
• 平均质量: 278.7308832
• 单一同位素质量: 278.02920453
• SMILES: S(=O)(=O)(c1ccc(c(c1C)F)C)NC(=N)CCl
• Canonical SMILES: ClCC(=N)NS(=O)(=O)c1ccc(c(c1C)F)C
• InChI: InChI=1S/C10H12ClFN2O2S/c1-6-3-4-8(7(2)10(6)12)17(15,16)14-9(13)5-11/h3-4H,5H2,1-2H3,(H2,13,14)
• InChIKey: BADNLJCBSANJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(3-fluoro-2,4-dimethylbenzenesulfonyl)ethanimidamide
• IUPAC传统名: 2-chloro-N-(3-fluoro-2,4-dimethylbenzenesulfonyl)ethanimidamide
• 别名: N1-(2-chloroethanimidoyl)-3-fluoro-2,4-dimethylbenzene-1-sulphonamide

登记号

• MDL号: MFCD00120561
• PubChem SID: 162082280
• PubChem CID: 9582277

理论计算性质

• Acid pKa: 9.510774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2873862
• LogD (pH = 7.4): 2.2844663
• Log P: 2.2874348
• 摩尔折射率: 75.3058 cm^3
• 极化性: 25.196138 Å^3
• 极化表面积: 70.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true