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1120-71-4 molecular structure
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1,2λ6-oxathiolane-2,2-dione

ChemBase ID: 104556
Molecular Formular: C3H6O3S
Molecular Mass: 122.14294
Monoisotopic Mass: 122.00376505
SMILES and InChIs

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

Cite this record

CBID:104556 http://www.chembase.cn/molecule-104556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2λ6-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
CAS Number
1120-71-4
EC Number
214-317-9
MDL Number
MFCD00005355
Beilstein Number
109782
PubChem SID
24887904
24898588
24857522
162092771
PubChem CID
14264

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5417888  LogD (pH = 7.4) -0.5417888 
Log P -0.5417888  Molar Refractivity 24.034 cm3
Polarizability 10.543009 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White To Off-White low melting Solid expand Show data source
Melting Point
29-30°C expand Show data source
30-33 °C(lit.) expand Show data source
30-33°C expand Show data source
31-33°C expand Show data source
32-38 °C expand Show data source
Boiling Point
179-181°C/30mm expand Show data source
180 °C/30 mmHg(lit.) expand Show data source
180°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Density
1.392 expand Show data source
1.392 g/ml expand Show data source
1.392 g/mL at 25 °C(lit.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
2-8°C expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
RP5425000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
45-21/22 expand Show data source
R:21/22-45 expand Show data source
Safety Statements
53-45 expand Show data source
S:45-53 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H319-H350 expand Show data source
H350-H302-H312 expand Show data source
GHS Precautionary statements
P201-P280-P305 + P351 + P338-P308 + P313 expand Show data source
P280-P281-P302+P352-P322-P405-P501A expand Show data source
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 expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C3H6O3S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217153 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02156391 external link
(3-Hydroxy-1-propanesulfonic acid g-sultone)
Sigma Aldrich - 291250 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - P50706 external link
Packaging
1 kg in glass bottle
25, 100 g in glass bottle
Sigma Aldrich - 81815 external link
Other Notes
Sales restrictions may apply

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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