2,3-dihydro(4,5,6,7-2H4)-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase编号: 177670
• 分子式: C7H5NO3S
• 平均质量: 183.1845
• 单一同位素质量: 182.99901403
• SMILES: c1ccc2c(c1)C(=O)NS2(=O)=O
• Canonical SMILES: O=C1NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
• InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydro(4,5,6,7-^2H₄)-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC传统名: (4,5,6,7-^2H₄)-2H-1λ^6,2-benzothiazole-1,1,3-trione
• 别名: 1,2-Benzisothiazol-3(2H)-one-d4 1,1-Dioxide; 1,2-Dihydro-2-ketobenzisosulfonazole-d4; Benzoic-d4 Sulfimide; o-Benzosulfimide-d4; Benzosulfimide-d4; Garantose-d4; Glucid-d4; Gluside-d4; NSC 5349-d4; Saccharimide-d4; o-Sulfobenzimide-d4; Saccharin-d4

登记号

• CAS号: 1189466-17-8
• PubChem SID: 164233580
• PubChem CID: 46782906

理论计算性质

• Acid pKa: 2.8444173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4867535
• LogD (pH = 7.4): -0.4940371
• Log P: 0.44881353
• 摩尔折射率: 42.3943 cm^3
• 极化性: 16.690567 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; metahnol
• 外观: White Solid
• 熔点: 229-231°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S080803

Labelled Saccharin (S080800). It is a non-nutritive sweetener; pharmaceutic aid (flavor). Saccharin was formerly listed as reasonably anticipated to be a human carcinogen; delisted because the cancer data are not sufficient to meet the current criteria fo

参考文献

• Taylor, J.D., et al.: Food Cosmet. Toxicol., 6, 313 (1968)
• Arnold, D.L., et al.: Fundam. Appl. Toxicol., 4, 674 (1968)
• Aromatics, Heterocycles, Pharmaceuticals, Intermediates & Fine Chemicals, Sulfur & Selenium Compounds