[ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate

C5H11F3O3S2 — CID 15798008

IUPAC[ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCCS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H11F3O3S2/c1-4-12(2,3)11-13(9,10)5(6,7)8/h4H2,1-3H3
InChIKeyYGYWHUPFSAMSCS-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.85
Rot. Bonds3

About [ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate

[ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 15798008) has the molecular formula C5H11F3O3S2 and a molecular weight of 240.27 g/mol. Its IUPAC name is [ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID15798008
Molecular FormulaC5H11F3O3S2
Molecular Weight240.27 g/mol
Exact Mass240.01
IUPAC Name[ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCCS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H11F3O3S2/c1-4-12(2,3)11-13(9,10)5(6,7)8/h4H2,1-3H3
InChIKeyYGYWHUPFSAMSCS-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Trifluoromethanesulphonylethane
CID 18551361
1-Butyl trifluormethyl sulfone
CID 3744093
Diethyl(methyl)sulfanium;trifluoromethanesulfonate
CID 87357053
Dimethyl(methylthio) trifluoromethanesulfonate
CID 87517389
[Diethyl(methyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 89251534
Dimethylethylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716288
1-(Trifluoromethylsulfonyl)butane
CID 155936513
Ethyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 11195810
1-Methylsulfonyl-1-(trifluoromethylsulfonyl)ethane
CID 13352484
2-Ethylsulfonyl-1,1,1-trifluoroethane
CID 17887963
1,1,1-Trifluoro-2-methylsulfonylethane
CID 20513524
2-(Trifluoromethanesulfonyl)propane
CID 22953754

Frequently Asked Questions

What is the IUPAC name of [ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate (CID 15798008) is [ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate is CCS(C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is YGYWHUPFSAMSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F3O3S2/c1-4-12(2,3)11-13(9,10)5(6,7)8/h4H2,1-3H3.
What are the key properties of [ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
[ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 240.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15798008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).