triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate

C8H15F6NO5S2 — CID 134917356

IUPACtriethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)S(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15F3NO2S.CHF3O3S/c1-4-11(5-2,6-3)14(12,13)7(8,9)10;2-1(3,4)8(5,6)7/h4-6H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyYDSJYQDWXMWRBD-UHFFFAOYSA-M
MW383.33 g/mol
LogP1.76
Rot. Bonds4

About triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate

triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate (PubChem CID 134917356) has the molecular formula C8H15F6NO5S2 and a molecular weight of 383.33 g/mol. Its IUPAC name is triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametriethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate
PubChem CID134917356
Molecular FormulaC8H15F6NO5S2
Molecular Weight383.33 g/mol
Exact Mass383.03
IUPAC Nametriethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)S(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15F3NO2S.CHF3O3S/c1-4-11(5-2,6-3)14(12,13)7(8,9)10;2-1(3,4)8(5,6)7/h4-6H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyYDSJYQDWXMWRBD-UHFFFAOYSA-M
XLogP1.76
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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 triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate?
The IUPAC name of triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate (CID 134917356) is triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate is CC[N+](CC)(CC)S(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate?
The InChIKey is YDSJYQDWXMWRBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15F3NO2S.CHF3O3S/c1-4-11(5-2,6-3)14(12,13)7(8,9)10;2-1(3,4)8(5,6)7/h4-6H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate?
triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate has a molecular weight of 383.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(trifluoromethylsulfonyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 134917356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).