1,2λ6-oxathiolane-2,2-dione

• ChemBase ID: 104556
• Molecular Formular: C3H6O3S
• Molecular Mass: 122.14294
• Monoisotopic Mass: 122.00376505
• SMILES: O=S1(=O)CCCO1
• Canonical SMILES: O=S1(=O)CCCO1
• InChI: InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2
• InChIKey: FSSPGSAQUIYDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2λ^6-oxathiolane-2,2-dione; 1,2$l^{6}-oxathiolane-2,2-dione
• IUPAC Traditional name: sultone; 2,2-dioxide-1,2-oxathiolane
• Synonyms: 3-Hydroxypropanesulfonic acid γ-sultone; 1,3-Propanesultone; 3-Hydroxy-1-propanesulfonic acid gamma-sultone; 3-Hydroxy-1-propanesulfonic Acid γ-Sultone; 2,2-Dioxide 1,2-Oxathiolane; 1,3-Trimethylene Sultone; 3-Hydroxy-1-propanesulfonic Acid Sultone; NSC 42386; Propyl Sultone; 1,3-Propanesultone; 1,3-PROPANE SULTONE; 3-Hydroxy-1-propanesulfonic acid β-sultone; 3-HYDROXY-1-PROPANE SULFONIC SULTONE; 1,3-丙烷磺酸内酯; 1,3-丙烷磺内酯; 1,3-丙磺内酯

Database IDs

• CAS Number: 1120-71-4
• EC Number: 214-317-9
• MDL Number: MFCD00005355
• Beilstein Number: 109782
• PubChem SID: 24898588; 24857522; 162092771; 24887904
• PubChem CID: 14264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5417888
• LogD (pH = 7.4): -0.5417888
• Log P: -0.5417888
• Molar Refractivity: 24.034 cm^3
• Polarizability: 10.543009 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White To Off-White low melting Solid
• Melting Point: 29-30°C; 30-33 °C(lit.); 30-33°C; 31-33°C; 32-38 °C
• Boiling Point: 179-181°C/30mm; 180 °C/30 mmHg(lit.); 180°C
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.392; 1.392 g/ml; 1.392 g/mL at 25 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer; 2-8°C
• Storage Warning: Moisture Sensitive
• RTECS: RP5425000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 45-21/22; R:21/22-45
• Safety Statements: 53-45; S:45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H319-H350; H350-H302-H312
• GHS Precautionary statements: P201-P280-P305 + P351 + P338-P308 + P313; P280-P281-P302+P352-P322-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 2810 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); ≥99%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C3H6O3S

DETAILS

MP Biomedicals - 05217153

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156391

(3-Hydroxy-1-propanesulfonic acid g-sultone)

Sigma Aldrich - 291250

Packaging
5, 25 g in glass bottle

Sigma Aldrich - P50706

Packaging
1 kg in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 81815

Other Notes
Sales restrictions may apply

REFERENCES

• For a review of the chemistry of sultones, see: Tetrahedron, 43, 1027 (1987).