2-methanesulfonyl-10H-5λ6,10-phenothiazine-5,5-dione

• ChemBase编号: 174264
• 分子式: C13H11NO4S2
• 平均质量: 309.36074
• 单一同位素质量: 309.01294984
• SMILES: c1ccc2c(c1)Nc1c(S2(=O)=O)ccc(c1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)Nc1c(S2(=O)=O)cccc1
• InChI: InChI=1S/C13H11NO4S2/c1-19(15,16)9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)20(13,17)18/h2-8,14H,1H3
• InChIKey: PMFPVNVEKDXYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-10H-5λ^6,10-phenothiazine-5,5-dione
• IUPAC传统名: 2-methanesulfonyl-10H-5λ^6,10-phenothiazine-5,5-dione
• 别名: 2-(Methylsulfonyl)-10H-phenothiazine 5,5-Dioxide; 2-Methylsulfonyl-5,5-dioxophenothiazine; 2-(Methylsulfonyl)phenothiazine 5,5-Dioxide

登记号

• PubChem SID: 164230174
• PubChem CID: 14289611

理论计算性质

• Acid pKa: 12.918354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2350689
• LogD (pH = 7.4): 1.2350677
• Log P: 1.2350689
• 摩尔折射率: 76.022 cm^3
• 极化性: 30.809095 Å^3
• 极化表面积: 80.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - M326635

Phenothiazine (P318040) derivative.