pentapotassium bis(O-sulfonoperoxoatooxidanol) hydrogen sulfate sulfate

• ChemBase ID: 158707
• Molecular Formular: H3K5O18S4
• Molecular Mass: 614.76452
• Monoisotopic Mass: 613.63875566
• SMILES: OS(=O)(=O)[O-].OS(=O)(=O)O[O-].OS(=O)(=O)O[O-].[O-]S(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)O.[O-]OS(=O)(=O)O.[O-]OS(=O)(=O)O.[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/5K.2H2O5S.2H2O4S/c;;;;;2*1-5-6(2,3)4;2*1-5(2,3)4/h;;;;;2*1H,(H,2,3,4);2*(H2,1,2,3,4)/q5*+1;;;;/p-5
• InChIKey: HJKYXKSLRZKNSI-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentapotassium bis(O-sulfonoperoxoatooxidanol) hydrogen sulfate sulfate
• IUPAC Traditional name: pentapotassium bis(sulfodioxidanide) hydrogensulfate sulfate
• Synonyms: Potassium monopersulfate triple salt; Oxone®, monopersulfate; Oxone®; ‘Caro’s acid’; Potassium monopersulfate triple salt; Potassium peroxymonosulfate; OXONE®, monopersulfate compound; Oxone®, 单过硫酸 (过硫酸钾); 卡罗酸; 过氧硫酸氢钾复合盐; 过氧单磺酸钾; 单过硫酸氢钾; OXONE®，单过硫酸盐化合物

Database IDs

• CAS Number: 70693-62-8
• EC Number: 274-778-7
• MDL Number: MFCD00040551
• PubChem SID: 24847691; 24853671; 162252843
• PubChem CID: 15793144

CALCULATED PROPERTIES

• Acid pKa: -2.9872117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0705817
• LogD (pH = 7.4): -3.2931817
• Log P: -0.6904491
• Molar Refractivity: 13.9993 cm^3
• Polarizability: 6.9839 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Granular
• Density: 1.15

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Corrosive (C); Oxidising (O); X
• UN Number: 3215; UN3084
• German water hazard class: 1; 2
• Hazard Class: 5.1; 8
• Packing Group: 3; II
• Risk Statements: 8-22-34-42/43; 8-35-37; 8-35-37-42/43
• Safety Statements: 17-22-26-36/37/39-45; 22-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS03; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H271-H314-H335; H272-H301-H317-H334-H314-H318; H272-H314-H317-H334-H335
• GHS Precautionary statements: P220-P261-P280-P305 + P351 + P338-P310; P221-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3084 8/PG 2; UN 3215 5.1/PG 3

Product Information

• Purity: ≥4% active oxygen basis; ≥47% KHSO5 basis
• Linear Formula: 2KHSO5 · KHSO4 · K2SO4; KHSO5 · 0.5KHSO4 · 0.5K2SO4

DETAILS

Sigma Aldrich - 12600

Application
Reagent for:
• Oxidative umpolung of alkali metal bromides1
• Controlled epoxidation reactons2
• Desulfurization reactions for fluorescent chemosignaling (fluorescent turn-on type signaling)3Usees:
• Oxidizing agent (oxidant)4
• Terminal oxidant for for bromolactonization of alkenoic acids5
Legal Information
OXONE is a registered trademark of E. I. du Pont de Nemours and Company

Sigma Aldrich - 228036

Packaging
1 kg in poly bottle
5 g in glass bottle
5 kg in poly drum
5 g, 100 g, 1 kg packaged in glass bottles; 25 kg packaged in open-head fiber drums; 5 kg packaged in open-head poly drums
100 g in poly bottle
25 kg in fiber drum
Application
A rapid, efficient synthesis of oxaziridines from imines using buffered OXONE has been reported.1 Also used to study fading of an artist′s colorants.2
Legal Information
OXONE is a registered trademark of E. I. du Pont de Nemours and Company

REFERENCES

• Versatile oxidizing agent. For use in the generation of dioxiranes. Primary arylamines in aqueous acetone buffered with bicarbonate give nitro compounds in good yield: Tetrahedron Lett., 36, 2377 (1995). Boronic acids and boronic esters are oxidized to phenols under similar conditions: Tetrahedron Lett., 36, 5117 (1995). Secondary amines are converted to nitroxide radicals in the presence of acetone and a phosphate buffer: Tetrahedron Lett., 36, 5547 (1995). Preferred co-oxidant for generation of dioxiranes from ketones; see Acetone, L10407. For use in a practical epoxidation of olefins using acetone in EtOAc-H₂O, see: Org. Process. Res. Dev., 6, 405 (2002).
• For a brief feature on the reagent, see: Synlett, 1178 (2002).
• Oxone is a registered trademark of E. I. Dupont de Nemours & Co., Inc.