pyrrolidin-1-ium;trifluoromethanesulfonate

C5H10F3NO3S — CID 87570186

IUPACpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESC1CC[NH2+]C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H9N.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h5H,1-4H2;(H,5,6,7)
InChIKeyPQBKTTIEJLDTOV-UHFFFAOYSA-N
MW221.20 g/mol
LogP-0.61
Rot. Bonds

About pyrrolidin-1-ium;trifluoromethanesulfonate

pyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 87570186) has the molecular formula C5H10F3NO3S and a molecular weight of 221.20 g/mol. Its IUPAC name is pyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Namepyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID87570186
Molecular FormulaC5H10F3NO3S
Molecular Weight221.20 g/mol
Exact Mass221.03
IUPAC Namepyrrolidin-1-ium;trifluoromethanesulfonate
SMILESC1CC[NH2+]C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H9N.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h5H,1-4H2;(H,5,6,7)
InChIKeyPQBKTTIEJLDTOV-UHFFFAOYSA-N
XLogP-0.61
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 5-0.61
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 pyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of pyrrolidin-1-ium;trifluoromethanesulfonate (CID 87570186) is pyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for pyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for pyrrolidin-1-ium;trifluoromethanesulfonate is C1CC[NH2+]C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of pyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is PQBKTTIEJLDTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h5H,1-4H2;(H,5,6,7).
What are the key properties of pyrrolidin-1-ium;trifluoromethanesulfonate?
pyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 221.20 g/mol, XLogP of -0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87570186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).