(1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate

C6H11F3NO3S+ — CID 87275947

IUPAC(1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C6H11F3NO3S/c1-10(4-2-3-5-10)13-14(11,12)6(7,8)9/h2-5H2,1H3/q+1
InChIKeyJRSQBQMYVMUJMW-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.01
Rot. Bonds2

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

(1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 87275947) has the molecular formula C6H11F3NO3S+ and a molecular weight of 234.22 g/mol. Its IUPAC name is (1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID87275947
Molecular FormulaC6H11F3NO3S+
Molecular Weight234.22 g/mol
Exact Mass234.04
IUPAC Name(1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C6H11F3NO3S/c1-10(4-2-3-5-10)13-14(11,12)6(7,8)9/h2-5H2,1H3/q+1
InChIKeyJRSQBQMYVMUJMW-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.01
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-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate (CID 87275947) is (1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate is C[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of (1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is JRSQBQMYVMUJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3NO3S/c1-10(4-2-3-5-10)13-14(11,12)6(7,8)9/h2-5H2,1H3/q+1.
What are the key properties of (1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 234.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87275947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).