diethyl(hydroxy)azanium;trifluoromethanesulfonate

C5H12F3NO4S — CID 87853598

IUPACdiethyl(hydroxy)azanium;trifluoromethanesulfonate
SMILESCC[NH+](O)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H11NO.CHF3O3S/c1-3-5(6)4-2;2-1(3,4)8(5,6)7/h6H,3-4H2,1-2H3;(H,5,6,7)
InChIKeyUJEMBEJDSYQMJR-UHFFFAOYSA-N
MW239.21 g/mol
LogP-0.65
Rot. Bonds2

About diethyl(hydroxy)azanium;trifluoromethanesulfonate

diethyl(hydroxy)azanium;trifluoromethanesulfonate (PubChem CID 87853598) has the molecular formula C5H12F3NO4S and a molecular weight of 239.21 g/mol. Its IUPAC name is diethyl(hydroxy)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediethyl(hydroxy)azanium;trifluoromethanesulfonate
PubChem CID87853598
Molecular FormulaC5H12F3NO4S
Molecular Weight239.21 g/mol
Exact Mass239.04
IUPAC Namediethyl(hydroxy)azanium;trifluoromethanesulfonate
SMILESCC[NH+](O)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H11NO.CHF3O3S/c1-3-5(6)4-2;2-1(3,4)8(5,6)7/h6H,3-4H2,1-2H3;(H,5,6,7)
InChIKeyUJEMBEJDSYQMJR-UHFFFAOYSA-N
XLogP-0.65
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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 diethyl(hydroxy)azanium;trifluoromethanesulfonate?
The IUPAC name of diethyl(hydroxy)azanium;trifluoromethanesulfonate (CID 87853598) is diethyl(hydroxy)azanium;trifluoromethanesulfonate.
What is the SMILES notation for diethyl(hydroxy)azanium;trifluoromethanesulfonate?
The canonical SMILES for diethyl(hydroxy)azanium;trifluoromethanesulfonate is CC[NH+](O)CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diethyl(hydroxy)azanium;trifluoromethanesulfonate?
The InChIKey is UJEMBEJDSYQMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO.CHF3O3S/c1-3-5(6)4-2;2-1(3,4)8(5,6)7/h6H,3-4H2,1-2H3;(H,5,6,7).
What are the key properties of diethyl(hydroxy)azanium;trifluoromethanesulfonate?
diethyl(hydroxy)azanium;trifluoromethanesulfonate has a molecular weight of 239.21 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(hydroxy)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 87853598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).