potassium 6-(2H3)methyl-2,2,4-trioxo-3,4-dihydro(2H)-1,2λ6,3-oxathiazin-3-ide

• ChemBase ID: 158844
• Molecular Formular: C4H4KNO4S
• Molecular Mass: 201.24216
• Monoisotopic Mass: 200.94981029
• SMILES: O1C(=CC(=O)[N-]S1(=O)=O)C.[K+]
• Canonical SMILES: O=C1C=C(C)OS(=O)(=O)[N-]1.[K+]
• InChI: InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1
• InChIKey: WBZFUFAFFUEMEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 6-(^2H₃)methyl-2,2,4-trioxo-3,4-dihydro(^2H)-1,2λ^6,3-oxathiazin-3-ide
• IUPAC Traditional name: potassium 6-(^2H₃)methyl-2,2,4-trioxo(^2H)-3H-1,2λ^6,3-oxathiazin-3-ide
• Synonyms: 6-Methyl-1,2,3-oxathiazin-4(3H)-one-d4 2,2-Dioxide Potassium Salt; Acesulfam H-d4 Potassium Salt; 3,4-Dihydro-6-methyl-1,2,3-oxathiazin-4-one-d4 2,2-Dioxide Potassium Salt; Acesulfame-d4 Potassium Salt

Database IDs

• PubChem SID: 162252979
• PubChem CID: 57369219

CALCULATED PROPERTIES

• Acid pKa: 3.0168872
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4835545
• LogD (pH = 7.4): -1.4943326
• Log P: -0.55152774
• Molar Refractivity: 32.7376 cm^3
• Polarizability: 13.17461 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 223-226°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A132502

'New generation', heat-stable sweetener that has not been suspected to cause cancer nor be genotoxic. Allelic variation of the Tas1r3 gene affects behavioral taste responses to this molecule, suggesting that it is a T1R3 receptor ligand.

REFERENCES

• Armenta, S., et al.: J. Agric. Food Chem., 52, 7798 (2004)
• McCourt, J., et al.: Anal. Bioanal. Chem., 382, 1269 (2004)
• Capitan-Vallvey, L., et al.: Anal. Bioanal. Chem., 385, 385 (2004)