(1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate

C9H17F3NO3S+ — CID 118062452

IUPAC(1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C9H17F3NO3S/c1-2-3-6-13(7-4-5-8-13)16-17(14,15)9(10,11)12/h2-8H2,1H3/q+1
InChIKeyFXUYGALFSHJRTG-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.18
Rot. Bonds5

About (1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate

(1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 118062452) has the molecular formula C9H17F3NO3S+ and a molecular weight of 276.30 g/mol. Its IUPAC name is (1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID118062452
Molecular FormulaC9H17F3NO3S+
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name(1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C9H17F3NO3S/c1-2-3-6-13(7-4-5-8-13)16-17(14,15)9(10,11)12/h2-8H2,1H3/q+1
InChIKeyFXUYGALFSHJRTG-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate (CID 118062452) is (1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate is CCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of (1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is FXUYGALFSHJRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3NO3S/c1-2-3-6-13(7-4-5-8-13)16-17(14,15)9(10,11)12/h2-8H2,1H3/q+1.
What are the key properties of (1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 276.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118062452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).