ethylazanyliumylethane; trifluoromethanesulfonate

C5H10F3NO3S — CID 53431550

IUPAC—
SMILESCC[N+]CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H10N.CHF3O3S/c1-3-5-4-2;2-1(3,4)8(5,6)7/h3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDXXBJTJUHFSJFX-UHFFFAOYSA-M
MW221.20 g/mol
LogP0.68
Rot. Bonds2

About ethylazanyliumylethane; trifluoromethanesulfonate

ethylazanyliumylethane; trifluoromethanesulfonate (PubChem CID 53431550) has the molecular formula C5H10F3NO3S and a molecular weight of 221.20 g/mol.

Molecular Properties

Compound Nameethylazanyliumylethane; trifluoromethanesulfonate
PubChem CID53431550
Molecular FormulaC5H10F3NO3S
Molecular Weight221.20 g/mol
Exact Mass221.03
IUPAC Name—
SMILESCC[N+]CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H10N.CHF3O3S/c1-3-5-4-2;2-1(3,4)8(5,6)7/h3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDXXBJTJUHFSJFX-UHFFFAOYSA-M
XLogP0.68
TPSA71.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.68
H-Bond Donors ≤ 50
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 ethylazanyliumylethane; trifluoromethanesulfonate?
The IUPAC name of ethylazanyliumylethane; trifluoromethanesulfonate (CID 53431550) is not available.
What is the SMILES notation for ethylazanyliumylethane; trifluoromethanesulfonate?
The canonical SMILES for ethylazanyliumylethane; trifluoromethanesulfonate is CC[N+]CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethylazanyliumylethane; trifluoromethanesulfonate?
The InChIKey is DXXBJTJUHFSJFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10N.CHF3O3S/c1-3-5-4-2;2-1(3,4)8(5,6)7/h3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of ethylazanyliumylethane; trifluoromethanesulfonate?
ethylazanyliumylethane; trifluoromethanesulfonate has a molecular weight of 221.20 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylazanyliumylethane; trifluoromethanesulfonate is sourced from PubChem (CID 53431550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).