2-methylpyrrolidin-1-ium;trifluoromethanesulfonate

C6H12F3NO3S — CID 87457546

IUPAC2-methylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCC1CCC[NH2+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H11N.CHF3O3S/c1-5-3-2-4-6-5;2-1(3,4)8(5,6)7/h5-6H,2-4H2,1H3;(H,5,6,7)
InChIKeyRISWOAFRKMYLEZ-UHFFFAOYSA-N
MW235.23 g/mol
LogP-0.22
Rot. Bonds

About 2-methylpyrrolidin-1-ium;trifluoromethanesulfonate

2-methylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 87457546) has the molecular formula C6H12F3NO3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 2-methylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID87457546
Molecular FormulaC6H12F3NO3S
Molecular Weight235.23 g/mol
Exact Mass235.05
IUPAC Name2-methylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCC1CCC[NH2+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H11N.CHF3O3S/c1-5-3-2-4-6-5;2-1(3,4)8(5,6)7/h5-6H,2-4H2,1H3;(H,5,6,7)
InChIKeyRISWOAFRKMYLEZ-UHFFFAOYSA-N
XLogP-0.22
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 5-0.22
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 2-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-methylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 87457546) is 2-methylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-methylpyrrolidin-1-ium;trifluoromethanesulfonate is CC1CCC[NH2+]1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is RISWOAFRKMYLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.CHF3O3S/c1-5-3-2-4-6-5;2-1(3,4)8(5,6)7/h5-6H,2-4H2,1H3;(H,5,6,7).
What are the key properties of 2-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
2-methylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 235.23 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87457546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).