1,2λ6-oxathiane-2,2-dione

• ChemBase ID: 146592
• Molecular Formular: C4H8O3S
• Molecular Mass: 136.16952
• Monoisotopic Mass: 136.01941512
• SMILES: C1CCS(=O)(=O)OC1
• Canonical SMILES: O=S1(=O)CCCCO1
• InChI: InChI=1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2
• InChIKey: MHYFEEDKONKGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2λ^6-oxathiane-2,2-dione
• IUPAC Traditional name: butanesultone
• Synonyms: 1,4-Butane sultone; 4-Hydroxybutane-1-sulfonic acid δ-sultone; 1,4-Butane sultone; 4-Hydroxy-1-butanesulfonic acid sultone; 1,4-Butanesultone; 4-羟基丁烷-1-磺酸-δ-磺内酯; 1,4-丁磺酸内酯; 1,4-丁烷磺内酯

Database IDs

• CAS Number: 1633-83-6
• EC Number: 216-647-9
• MDL Number: MFCD00006584
• Beilstein Number: 110588
• PubChem SID: 24892078; 24851428; 162240786
• PubChem CID: 15411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.024426162
• LogD (pH = 7.4): -0.024426162
• Log P: -0.024426162
• Molar Refractivity: 28.6786 cm^3
• Polarizability: 12.35045 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-15 °C(lit.); 12-15°C
• Boiling Point: >165 °C/25 mmHg(lit.); 114-116°C/1.5mm
• Flash Point: 113 °C; 153°C(307°F); 235.4 °F
• Density: 1.331 g/mL at 25 °C(lit.); 1.335
• Refractive Index: 1.4640; n20/D 1.464; n20/D 1.464(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: RP4300000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-40; 22-68
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351; H341-H302
• GHS Precautionary statements: P281; P281-P264-P301+P312-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (GC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C4H8O3S

DETAILS

Sigma Aldrich - B85501

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 19030

Other Notes
Reagent used for the synthesis of sulfobetain surfactants1,2,3

REFERENCES

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