diethyl(methyl)sulfanium;trifluoromethanesulfonate

C6H13F3O3S2 — CID 87357053

IUPACdiethyl(methyl)sulfanium;trifluoromethanesulfonate
SMILESCC[S+](C)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H13S.CHF3O3S/c1-4-6(3)5-2;2-1(3,4)8(5,6)7/h4-5H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyRNFHUHNUAXWDDJ-UHFFFAOYSA-M
MW254.29 g/mol
LogP1.33
Rot. Bonds2

About diethyl(methyl)sulfanium;trifluoromethanesulfonate

diethyl(methyl)sulfanium;trifluoromethanesulfonate (PubChem CID 87357053) has the molecular formula C6H13F3O3S2 and a molecular weight of 254.29 g/mol. Its IUPAC name is diethyl(methyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediethyl(methyl)sulfanium;trifluoromethanesulfonate
PubChem CID87357053
Molecular FormulaC6H13F3O3S2
Molecular Weight254.29 g/mol
Exact Mass254.03
IUPAC Namediethyl(methyl)sulfanium;trifluoromethanesulfonate
SMILESCC[S+](C)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H13S.CHF3O3S/c1-4-6(3)5-2;2-1(3,4)8(5,6)7/h4-5H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyRNFHUHNUAXWDDJ-UHFFFAOYSA-M
XLogP1.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.33
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

Diethylmethylsulfonium bis(trifluoromethylsulfonyl)imide
CID 53316418
[Diethyl(methyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 89251534
Diethylmethylsulphonium bis(trifluoromethanesulfonyl)imide
CID 129830261
Ethyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 11195810
1-(2,2,2-Trifluoroethylsulfonyl)butane
CID 13096090
[Ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 15798008
(1-Methylthiolan-1-yl) trifluoromethanesulfonate
CID 15819660
2-Ethylsulfonyl-1,1,1-trifluoroethane
CID 17887963
2-(2,2,2-Trifluoroethylsulfonyl)butane
CID 20811122
1-Ethylsulfonyl-1,1,2,2,2-pentafluoroethane
CID 22015919
2-Methyl-2-(2,2,2-trifluoroethylsulfonyl)propane
CID 22958646
1,1,1-Trifluoro-2-(1,1,1-trifluoropropan-2-ylsulfonyl)propane
CID 53817320

Frequently Asked Questions

What is the IUPAC name of diethyl(methyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of diethyl(methyl)sulfanium;trifluoromethanesulfonate (CID 87357053) is diethyl(methyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for diethyl(methyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for diethyl(methyl)sulfanium;trifluoromethanesulfonate is CC[S+](C)CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diethyl(methyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is RNFHUHNUAXWDDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13S.CHF3O3S/c1-4-6(3)5-2;2-1(3,4)8(5,6)7/h4-5H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of diethyl(methyl)sulfanium;trifluoromethanesulfonate?
diethyl(methyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 254.29 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(methyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87357053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).