pyrrolidine;trifluoromethanesulfonic acid

C5H10F3NO3S — CID 19704875

IUPACpyrrolidine;trifluoromethanesulfonic acid
SMILESC1CCNC1.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
LogP0.76
Rot. Bonds

About pyrrolidine;trifluoromethanesulfonic acid

pyrrolidine;trifluoromethanesulfonic acid (PubChem CID 19704875) has the molecular formula C5H10F3NO3S and a molecular weight of 221.20 g/mol. Its IUPAC name is pyrrolidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namepyrrolidine;trifluoromethanesulfonic acid
PubChem CID19704875
Molecular FormulaC5H10F3NO3S
Molecular Weight221.20 g/mol
Exact Mass221.03
IUPAC Namepyrrolidine;trifluoromethanesulfonic acid
SMILESC1CCNC1.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
XLogP0.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.76
H-Bond Donors ≤ 52
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 pyrrolidine;trifluoromethanesulfonic acid?
The IUPAC name of pyrrolidine;trifluoromethanesulfonic acid (CID 19704875) is pyrrolidine;trifluoromethanesulfonic acid.
What is the SMILES notation for pyrrolidine;trifluoromethanesulfonic acid?
The canonical SMILES for pyrrolidine;trifluoromethanesulfonic acid is C1CCNC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of pyrrolidine;trifluoromethanesulfonic acid?
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 pyrrolidine;trifluoromethanesulfonic acid?
pyrrolidine;trifluoromethanesulfonic acid has a molecular weight of 221.20 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 19704875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).