dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate

C6H11F3O4S2 — CID 18547939

IUPACdimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate
SMILESCC(=O)C[S+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H11OS.CHF3O3S/c1-5(6)4-7(2)3;2-1(3,4)8(5,6)7/h4H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyYMAPWNKAFOCVKW-UHFFFAOYSA-M
MW268.28 g/mol
LogP0.50
Rot. Bonds2

About dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate

dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547939) has the molecular formula C6H11F3O4S2 and a molecular weight of 268.28 g/mol. Its IUPAC name is dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate
PubChem CID18547939
Molecular FormulaC6H11F3O4S2
Molecular Weight268.28 g/mol
Exact Mass268.01
IUPAC Namedimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate
SMILESCC(=O)C[S+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H11OS.CHF3O3S/c1-5(6)4-7(2)3;2-1(3,4)8(5,6)7/h4H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyYMAPWNKAFOCVKW-UHFFFAOYSA-M
XLogP0.50
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate
CID 18547638
dimethyl(2-oxopropyl)sulfanium
CID 10998003
tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547830
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
CID 170997250
CID 170997250
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
dimethyl(2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547818
trifluoromethanesulfonate;trimethylstannanylium
CID 119095664
manganese(2+);bis(trifluoromethanesulfonate);trifluoromethanesulfonic acid
CID 173305573
dimethylalumanylium;trifluoromethanesulfonate
CID 16688558

Frequently Asked Questions

What is the IUPAC name of dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate (CID 18547939) is dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate is CC(=O)C[S+](C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is YMAPWNKAFOCVKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11OS.CHF3O3S/c1-5(6)4-7(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 dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate?
dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 268.28 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).