tributylstannyl trifluoromethanesulfonate

• ChemBase ID: 149613
• Molecular Formular: C13H27F3O3SSn
• Molecular Mass: 439.1128896
• Monoisotopic Mass: 440.06549438
• SMILES: CCCC[Sn](CCCC)(CCCC)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: CCCC[Sn](OS(=O)(=O)C(F)(F)F)(CCCC)CCCC
• InChI: InChI=1S/3C4H9.CHF3O3S.Sn/c3*1-3-4-2;2-1(3,4)8(5,6)7;/h3*1,3-4H2,2H3;(H,5,6,7);/q;;;;+1/p-1
• InChIKey: LIQOILBASIAIQC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributylstannyl trifluoromethanesulfonate
• IUPAC Traditional name: tributylstannyl trifluoromethanesulfonate
• Synonyms: Tributyltin triflate; Tributylstannyl trifluoromethanesulfonate; 三丁基锡三氟甲磺酸盐; 三丁基甲锡烷基三氟甲烷磺酸

Database IDs

• CAS Number: 68725-14-4
• MDL Number: MFCD00043324
• Beilstein Number: 5818090
• PubChem SID: 24862654; 24889553; 162243776
• PubChem CID: 16685117

CALCULATED PROPERTIES

• Polarizability: 34.651848 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6143
• LogD (pH = 7.4): 5.6143
• Log P: 5.6143
• Molar Refractivity: 74.6452 cm^3

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H372-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P314-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1760 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (T); 90%
• Grade: technical
• Linear Formula: CF3SO3Sn[(CH2)3CH3]3

DETAILS

Sigma Aldrich - 366420

Packaging
1 g in glass bottle

Sigma Aldrich - 91748

Other Notes
Reagent used for the tributylstannylation of carbanions1,2; Reagent for the chemospecific activation of sulfur in polyfuctional compounds, e.g. of the phenylsulfenyl group3,4