trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one

C10H15F3N2O4S2 — CID 22158418

IUPACtrifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1n(C)c(C)c[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H15N2OS.CHF3O3S/c1-7-5-10(3)9(11(7)4)13-6-8(2)12;2-1(3,4)8(5,6)7/h5H,6H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyULRGMRXCWBPVSX-UHFFFAOYSA-M
MW348.37 g/mol
LogP0.89
Rot. Bonds3

About trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one

trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one (PubChem CID 22158418) has the molecular formula C10H15F3N2O4S2 and a molecular weight of 348.37 g/mol. Its IUPAC name is trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Nametrifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
PubChem CID22158418
Molecular FormulaC10H15F3N2O4S2
Molecular Weight348.37 g/mol
Exact Mass348.04
IUPAC Nametrifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1n(C)c(C)c[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H15N2OS.CHF3O3S/c1-7-5-10(3)9(11(7)4)13-6-8(2)12;2-1(3,4)8(5,6)7/h5H,6H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyULRGMRXCWBPVSX-UHFFFAOYSA-M
XLogP0.89
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The IUPAC name of trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one (CID 22158418) is trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The canonical SMILES for trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one is CC(=O)CSc1n(C)c(C)c[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The InChIKey is ULRGMRXCWBPVSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N2OS.CHF3O3S/c1-7-5-10(3)9(11(7)4)13-6-8(2)12;2-1(3,4)8(5,6)7/h5H,6H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one has a molecular weight of 348.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 22158418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).