ethyl(propan-2-yl)azanium;trifluoromethanesulfonate

C6H14F3NO3S — CID 159369722

IUPACethyl(propan-2-yl)azanium;trifluoromethanesulfonate
SMILESCC[NH2+]C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-4-6-5(2)3;2-1(3,4)8(5,6)7/h5-6H,4H2,1-3H3;(H,5,6,7)
InChIKeyLJOXQJMRHLOSTI-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.03
Rot. Bonds2

About ethyl(propan-2-yl)azanium;trifluoromethanesulfonate

ethyl(propan-2-yl)azanium;trifluoromethanesulfonate (PubChem CID 159369722) has the molecular formula C6H14F3NO3S and a molecular weight of 237.24 g/mol. Its IUPAC name is ethyl(propan-2-yl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl(propan-2-yl)azanium;trifluoromethanesulfonate
PubChem CID159369722
Molecular FormulaC6H14F3NO3S
Molecular Weight237.24 g/mol
Exact Mass237.06
IUPAC Nameethyl(propan-2-yl)azanium;trifluoromethanesulfonate
SMILESCC[NH2+]C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-4-6-5(2)3;2-1(3,4)8(5,6)7/h5-6H,4H2,1-3H3;(H,5,6,7)
InChIKeyLJOXQJMRHLOSTI-UHFFFAOYSA-N
XLogP0.03
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.03
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 ethyl(propan-2-yl)azanium;trifluoromethanesulfonate?
The IUPAC name of ethyl(propan-2-yl)azanium;trifluoromethanesulfonate (CID 159369722) is ethyl(propan-2-yl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for ethyl(propan-2-yl)azanium;trifluoromethanesulfonate?
The canonical SMILES for ethyl(propan-2-yl)azanium;trifluoromethanesulfonate is CC[NH2+]C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl(propan-2-yl)azanium;trifluoromethanesulfonate?
The InChIKey is LJOXQJMRHLOSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.CHF3O3S/c1-4-6-5(2)3;2-1(3,4)8(5,6)7/h5-6H,4H2,1-3H3;(H,5,6,7).
What are the key properties of ethyl(propan-2-yl)azanium;trifluoromethanesulfonate?
ethyl(propan-2-yl)azanium;trifluoromethanesulfonate has a molecular weight of 237.24 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(propan-2-yl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 159369722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).