ethyl(dimethyl)azanium;trifluoromethanesulfonate

C5H12F3NO3S — CID 86620366

IUPACethyl(dimethyl)azanium;trifluoromethanesulfonate
SMILESCC[NH+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H11N.CHF3O3S/c1-4-5(2)3;2-1(3,4)8(5,6)7/h4H2,1-3H3;(H,5,6,7)
InChIKeyONRPVFOWSLUVNF-UHFFFAOYSA-N
MW223.22 g/mol
LogP-0.80
Rot. Bonds1

About ethyl(dimethyl)azanium;trifluoromethanesulfonate

ethyl(dimethyl)azanium;trifluoromethanesulfonate (PubChem CID 86620366) has the molecular formula C5H12F3NO3S and a molecular weight of 223.22 g/mol. Its IUPAC name is ethyl(dimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl(dimethyl)azanium;trifluoromethanesulfonate
PubChem CID86620366
Molecular FormulaC5H12F3NO3S
Molecular Weight223.22 g/mol
Exact Mass223.05
IUPAC Nameethyl(dimethyl)azanium;trifluoromethanesulfonate
SMILESCC[NH+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H11N.CHF3O3S/c1-4-5(2)3;2-1(3,4)8(5,6)7/h4H2,1-3H3;(H,5,6,7)
InChIKeyONRPVFOWSLUVNF-UHFFFAOYSA-N
XLogP-0.80
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 ethyl(dimethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of ethyl(dimethyl)azanium;trifluoromethanesulfonate (CID 86620366) is ethyl(dimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for ethyl(dimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for ethyl(dimethyl)azanium;trifluoromethanesulfonate is CC[NH+](C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl(dimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is ONRPVFOWSLUVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CHF3O3S/c1-4-5(2)3;2-1(3,4)8(5,6)7/h4H2,1-3H3;(H,5,6,7).
What are the key properties of ethyl(dimethyl)azanium;trifluoromethanesulfonate?
ethyl(dimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 223.22 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(dimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 86620366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).