3-(methylcarbamoyl)benzene-1-sulfonyl chloride

• ChemBase编号: 144084
• 分子式: C8H8ClNO3S
• 平均质量: 233.67202
• 单一同位素质量: 232.9913418
• SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)Cl
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO3S/c1-10-8(11)6-3-2-4-7(5-6)14(9,12)13/h2-5H,1H3,(H,10,11)
• InChIKey: XRJDVAPXWOSTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylcarbamoyl)benzene-1-sulfonyl chloride
• IUPAC传统名: 3-(methylcarbamoyl)benzenesulfonyl chloride
• 别名: 3-[(methylamino)carbonyl]benzenesulfonyl chloride; 3-[(Methylamino)carbonyl]benzenesulfonyl chloride

登记号

• CAS号: 1016715-95-9
• MDL号: MFCD09814233
• PubChem SID: 162238301
• PubChem CID: 18071690

理论计算性质

• Acid pKa: 13.843491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.993865
• LogD (pH = 7.4): 0.9938651
• Log P: 0.9938652
• 摩尔折射率: 54.2273 cm^3
• 极化性: 21.152893 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H8ClNO3S

详细说明

Sigma Aldrich - CBR00144

Other Notes
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