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

• ChemBase ID: 177670
• Molecular Formular: C7H5NO3S
• Molecular Mass: 183.1845
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro(4,5,6,7-^2H₄)-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: (4,5,6,7-^2H₄)-2H-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 2.8444173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4867535
• LogD (pH = 7.4): -0.4940371
• Log P: 0.44881353
• Molar Refractivity: 42.3943 cm^3
• Polarizability: 16.690567 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; metahnol
• Apperance: White Solid
• Melting Point: 229-231°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

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

REFERENCES

• 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