diethyl(phenyl)azanium;trifluoromethanesulfonate

C11H16F3NO3S — CID 158269719

IUPACdiethyl(phenyl)azanium;trifluoromethanesulfonate
SMILESCC[NH+](CC)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H15N.CHF3O3S/c1-3-11(4-2)10-8-6-5-7-9-10;2-1(3,4)8(5,6)7/h5-9H,3-4H2,1-2H3;(H,5,6,7)
InChIKeyGIWMVWZDFQNXOA-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.29
Rot. Bonds3

About diethyl(phenyl)azanium;trifluoromethanesulfonate

diethyl(phenyl)azanium;trifluoromethanesulfonate (PubChem CID 158269719) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is diethyl(phenyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediethyl(phenyl)azanium;trifluoromethanesulfonate
PubChem CID158269719
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Namediethyl(phenyl)azanium;trifluoromethanesulfonate
SMILESCC[NH+](CC)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H15N.CHF3O3S/c1-3-11(4-2)10-8-6-5-7-9-10;2-1(3,4)8(5,6)7/h5-9H,3-4H2,1-2H3;(H,5,6,7)
InChIKeyGIWMVWZDFQNXOA-UHFFFAOYSA-N
XLogP1.29
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.29
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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Related Compounds

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diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate
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diphenylsulfanium;trifluoromethanesulfonate
CID 22247522
diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate
CID 162256509
phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate
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CID 11049821
ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
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anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
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Frequently Asked Questions

What is the IUPAC name of diethyl(phenyl)azanium;trifluoromethanesulfonate?
The IUPAC name of diethyl(phenyl)azanium;trifluoromethanesulfonate (CID 158269719) is diethyl(phenyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for diethyl(phenyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for diethyl(phenyl)azanium;trifluoromethanesulfonate is CC[NH+](CC)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diethyl(phenyl)azanium;trifluoromethanesulfonate?
The InChIKey is GIWMVWZDFQNXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.CHF3O3S/c1-3-11(4-2)10-8-6-5-7-9-10;2-1(3,4)8(5,6)7/h5-9H,3-4H2,1-2H3;(H,5,6,7).
What are the key properties of diethyl(phenyl)azanium;trifluoromethanesulfonate?
diethyl(phenyl)azanium;trifluoromethanesulfonate has a molecular weight of 299.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(phenyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 158269719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).