sulfonylideneoxidane; triethylamine

• ChemBase ID: 131961
• Molecular Formular: C6H15NO3S
• Molecular Mass: 181.2532
• Monoisotopic Mass: 181.07726435
• SMILES: CCN(CC)CC.O=S(=O)=O
• Canonical SMILES: O=S(=O)=O.CCN(CC)CC
• InChI: InChI=1S/C6H15N.O3S/c1-4-7(5-2)6-3;1-4(2)3/h4-6H2,1-3H3
• InChIKey: YYHPEVZFVMVUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfonylideneoxidane; triethylamine
• IUPAC Traditional name: sulfur trioxide; triethylamine
• Synonyms: Triethylamine sulfur trioxide complex; NSC 68185; NSC 8168; Sulfur trioxide triethylamine complex; 三乙胺三氧化硫络合物; 三氧化硫-三乙胺复合物

Database IDs

• CAS Number: 761-01-3
• MDL Number: MFCD00043315
• Beilstein Number: 3993165
• PubChem SID: 24899639; 24888264; 162226238
• PubChem CID: 222301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.2147028
• LogD (pH = 7.4): -1.4690653
• Log P: 1.2605933
• Molar Refractivity: 34.2339 cm^3
• Polarizability: 13.342089 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~85 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• 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 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% sulfur basis (ICP)
• Grade: technical
• Linear Formula: (CH3CH2)3N · SO3

DETAILS

Sigma Aldrich - S5139

Application
Reactant for reagent for synthesis of:
• Anticoagulant and antiplatelet persulfated glycosides1 or flavonoids containing an oligopolysulfated moiety2
• Narciclasine derivatives for use as anticancer agents3
• Sulfate-conjugated methylprednisolone for use as a colon-specific prodrug4
• Tetrasaccharide substrates of heparanase by glycosylation of disaccharides5
• Synthetic heparin oligosaccharide microarrays for analysis of heparin-protein interactions6
• Dexamethasone 21-sulfate sodium for use as a colon-specific prodrug7

Sigma Aldrich - 84739

Other Notes
Reagent used for the sulfation of alcohols and other compounds8,9
Packaging
10, 50 g in glass bottle
Application
Reactant for reagent for synthesis of:
• Anticoagulant and antiplatelet persulfated glycosides1 or flavonoids containing an oligopolysulfated moiety2
• Narciclasine derivatives for use as anticancer agents3
• Sulfate-conjugated methylprednisolone for use as a colon-specific prodrug4
• Tetrasaccharide substrates of heparanase by glycosylation of disaccharides5
• Synthetic heparin oligosaccharide microarrays for analysis of heparin-protein interactions6
• Dexamethasone 21-sulfate sodium for use as a colon-specific prodrug7