(Z)-N'-hydroxy-2-(4-methylbenzenesulfonyl)ethenimidamide

• ChemBase编号: 42085
• 分子式: C9H12N2O3S
• 平均质量: 228.26818
• 单一同位素质量: 228.05686325
• SMILES: S(=O)(=O)(C/C(=N/O)/N)c1ccc(cc1)C
• Canonical SMILES: O/N=C(/CS(=O)(=O)c1ccc(cc1)C)\N
• InChI: InChI=1S/C9H12N2O3S/c1-7-2-4-8(5-3-7)15(13,14)6-9(10)11-12/h2-5,12H,6H2,1H3,(H2,10,11)
• InChIKey: ZPEOWHYBZZPAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-2-(4-methylbenzenesulfonyl)ethenimidamide; N'-hydroxy-2-(4-methylbenzenesulfonyl)ethanimidamide
• IUPAC传统名: (Z)-N'-hydroxy-2-(4-methylbenzenesulfonyl)ethenimidamide; N'-hydroxy-2-(4-methylbenzenesulfonyl)ethanimidamide
• 别名: N'-Hydroxy-2-[(4-methylphenyl)sulfonyl]-ethanimidamide; N'-hydroxy-2-[(4-methylphenyl)sulfonyl]ethanimidamide; N'-Hydroxy-2-[(4-methylphenyl)sulphonyl]ethanimidamide; (4-Methylphenylsulphonyl)acetamide oxime

登记号

• CAS号: 72660-98-1
• MDL号: MFCD00955443
• PubChem SID: 162046848
• PubChem CID: 9582827

理论计算性质

• Acid pKa: 8.7948065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5205456
• LogD (pH = 7.4): 0.50410664
• Log P: 0.5212305
• 摩尔折射率: 56.7044 cm^3
• 极化性: 22.51864 Å^3
• 极化表面积: 92.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 97%