5-formamidonaphthalene-1-sulfonyl chloride

• ChemBase编号: 169366
• 分子式: C11H8ClNO3S
• 平均质量: 269.70412
• 单一同位素质量: 268.9913418
• SMILES: c1ccc2c(c1S(=O)(=O)Cl)cccc2NC=O
• Canonical SMILES: O=CNc1cccc2c1cccc2S(=O)(=O)Cl
• InChI: InChI=1S/C11H8ClNO3S/c12-17(15,16)11-6-2-3-8-9(11)4-1-5-10(8)13-7-14/h1-7H,(H,13,14)
• InChIKey: CINVSSZEEOERHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-formamidonaphthalene-1-sulfonyl chloride
• IUPAC传统名: 5-formamidonaphthalene-1-sulfonyl chloride
• 别名: 5-(Formylamino)-1-naphthalenesulfonyl Chloride

登记号

• CAS号: 680618-20-6
• PubChem SID: 162263498
• PubChem CID: 2759207

理论计算性质

• Acid pKa: 14.303915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0980372
• LogD (pH = 7.4): 2.0980372
• Log P: 2.0980372
• 摩尔折射率: 67.0749 cm^3
• 极化性: 26.90895 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

详细说明

Toronto Research Chemicals - F696500

Used for the preparation of bicyclic sulfonamides as modulators of voltage gated ion channels.