diethylazanium;trifluoromethanesulfonate

C5H12F3NO3S — CID 2783161

IUPACdiethylazanium;trifluoromethanesulfonate
SMILESCC[NH2+]CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H11N.CHF3O3S/c1-3-5-4-2;2-1(3,4)8(5,6)7/h5H,3-4H2,1-2H3;(H,5,6,7)
InChIKeyBGIBIBGZOYSFSC-UHFFFAOYSA-N
MW223.22 g/mol
LogP-0.36
Rot. Bonds2

About diethylazanium;trifluoromethanesulfonate

diethylazanium;trifluoromethanesulfonate (PubChem CID 2783161) has the molecular formula C5H12F3NO3S and a molecular weight of 223.22 g/mol. Its IUPAC name is diethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediethylazanium;trifluoromethanesulfonate
PubChem CID2783161
Molecular FormulaC5H12F3NO3S
Molecular Weight223.22 g/mol
Exact Mass223.05
IUPAC Namediethylazanium;trifluoromethanesulfonate
SMILESCC[NH2+]CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H11N.CHF3O3S/c1-3-5-4-2;2-1(3,4)8(5,6)7/h5H,3-4H2,1-2H3;(H,5,6,7)
InChIKeyBGIBIBGZOYSFSC-UHFFFAOYSA-N
XLogP-0.36
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 5-0.36
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 diethylazanium;trifluoromethanesulfonate?
The IUPAC name of diethylazanium;trifluoromethanesulfonate (CID 2783161) is diethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for diethylazanium;trifluoromethanesulfonate?
The canonical SMILES for diethylazanium;trifluoromethanesulfonate is CC[NH2+]CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diethylazanium;trifluoromethanesulfonate?
The InChIKey is BGIBIBGZOYSFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CHF3O3S/c1-3-5-4-2;2-1(3,4)8(5,6)7/h5H,3-4H2,1-2H3;(H,5,6,7).
What are the key properties of diethylazanium;trifluoromethanesulfonate?
diethylazanium;trifluoromethanesulfonate has a molecular weight of 223.22 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 2783161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).