1-butylpyrrolidin-1-ium;trifluoromethanesulfonate

C9H18F3NO3S — CID 118062451

IUPAC1-butylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17N.CHF3O3S/c1-2-3-6-9-7-4-5-8-9;2-1(3,4)8(5,6)7/h2-8H2,1H3;(H,5,6,7)
InChIKeyLCUOXQCSUZDWRK-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.52
Rot. Bonds3

About 1-butylpyrrolidin-1-ium;trifluoromethanesulfonate

1-butylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 118062451) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-butylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-butylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID118062451
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Name1-butylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17N.CHF3O3S/c1-2-3-6-9-7-4-5-8-9;2-1(3,4)8(5,6)7/h2-8H2,1H3;(H,5,6,7)
InChIKeyLCUOXQCSUZDWRK-UHFFFAOYSA-N
XLogP0.52
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.52
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

1-Methyl-1-propylpyrrolidinium trifluoromethanesulfonate
CID 60196396
1-Butyl-1-methylpyrrolidinium triflate
CID 12195864
1-Ethyl-1-methylpyrrolidinium trifluoromethanesulfonate
CID 60196393
Pyrrolidine trifluoromethanesulfonamide
CID 66808720
Trifluoromethanesulfonic acid--(pyrrolidin-1-yl)acetonitrile (1/1)
CID 71306280
Methylpyrrolidinium trifluoromethanesulfonate
CID 87178006
Methylpyrrolidinium bistriflimide
CID 87600687
Tributylammonium triflate
CID 87650505
N-butylpyrrolidinium bis(trifluoromethanesulfonyl)imide
CID 129858811
CID 19704875
CID 19704875
Dibutylazanium;trifluoromethanesulfonate
CID 19751673
CID 68640755
CID 68640755

Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-butylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 118062451) is 1-butylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-butylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-butylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-butylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is LCUOXQCSUZDWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.CHF3O3S/c1-2-3-6-9-7-4-5-8-9;2-1(3,4)8(5,6)7/h2-8H2,1H3;(H,5,6,7).
What are the key properties of 1-butylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-butylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 277.31 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 118062451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).