(1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate

C11H21F3NO3S+ — CID 118062450

IUPAC(1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C11H21F3NO3S/c1-2-3-4-5-8-15(9-6-7-10-15)18-19(16,17)11(12,13)14/h2-10H2,1H3/q+1
InChIKeyHDWFSBZIMQBILS-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.96
Rot. Bonds7

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

(1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 118062450) has the molecular formula C11H21F3NO3S+ and a molecular weight of 304.35 g/mol. Its IUPAC name is (1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID118062450
Molecular FormulaC11H21F3NO3S+
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C11H21F3NO3S/c1-2-3-4-5-8-15(9-6-7-10-15)18-19(16,17)11(12,13)14/h2-10H2,1H3/q+1
InChIKeyHDWFSBZIMQBILS-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-1-propylpyrrolidinium trifluoromethanesulfonate
CID 60196396
1-Butyl-1-methylpyrrolidinium triflate
CID 12195864
1-Ethyl-1-methylpyrrolidinium trifluoromethanesulfonate
CID 60196393
1-Methyl-1-octylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87256814
(1-Methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
CID 87275947
1-Hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87580427
(1-Pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87816231
(1-Pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
CID 88546209
1-Hexyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90120108
(1-Hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 91576415
(1-Heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 91601263
(1-Butylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
CID 118062452

Frequently Asked Questions

What is the IUPAC name of (1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate (CID 118062450) is (1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate is CCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of (1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is HDWFSBZIMQBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3NO3S/c1-2-3-4-5-8-15(9-6-7-10-15)18-19(16,17)11(12,13)14/h2-10H2,1H3/q+1.
What are the key properties of (1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 304.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118062450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).