ethyl(dimethyl)sulfanium;trifluoromethanesulfonate

C5H11F3O3S2 — CID 11195810

IUPACethyl(dimethyl)sulfanium;trifluoromethanesulfonate
SMILESCC[S+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H11S.CHF3O3S/c1-4-5(2)3;2-1(3,4)8(5,6)7/h4H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyQEQDASPBFKPHEH-UHFFFAOYSA-M
MW240.27 g/mol
LogP0.94
Rot. Bonds1

About ethyl(dimethyl)sulfanium;trifluoromethanesulfonate

ethyl(dimethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 11195810) has the molecular formula C5H11F3O3S2 and a molecular weight of 240.27 g/mol. Its IUPAC name is ethyl(dimethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl(dimethyl)sulfanium;trifluoromethanesulfonate
PubChem CID11195810
Molecular FormulaC5H11F3O3S2
Molecular Weight240.27 g/mol
Exact Mass240.01
IUPAC Nameethyl(dimethyl)sulfanium;trifluoromethanesulfonate
SMILESCC[S+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H11S.CHF3O3S/c1-4-5(2)3;2-1(3,4)8(5,6)7/h4H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyQEQDASPBFKPHEH-UHFFFAOYSA-M
XLogP0.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'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
1-Methylsulfonyl-1-(trifluoromethylsulfonyl)ethane
CID 13352484
[Ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 15798008
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)sulfanium;trifluoromethanesulfonate?
The IUPAC name of ethyl(dimethyl)sulfanium;trifluoromethanesulfonate (CID 11195810) is ethyl(dimethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for ethyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for ethyl(dimethyl)sulfanium;trifluoromethanesulfonate is CC[S+](C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is QEQDASPBFKPHEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11S.CHF3O3S/c1-4-5(2)3;2-1(3,4)8(5,6)7/h4H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of ethyl(dimethyl)sulfanium;trifluoromethanesulfonate?
ethyl(dimethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 240.27 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(dimethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 11195810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).