[(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate

C5H8F3NO3S — CID 56973569

IUPAC[(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H]1CCNC1)C(F)(F)F
InChIInChI=1S/C5H8F3NO3S/c6-5(7,8)13(10,11)12-4-1-2-9-3-4/h4,9H,1-3H2/t4-/m0/s1
InChIKeyCEHYFOACVPQNPH-BYPYZUCNSA-N
MW219.18 g/mol
LogP0.21
Rot. Bonds2

About [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate

[(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate (PubChem CID 56973569) has the molecular formula C5H8F3NO3S and a molecular weight of 219.18 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate
PubChem CID56973569
Molecular FormulaC5H8F3NO3S
Molecular Weight219.18 g/mol
Exact Mass219.02
IUPAC Name[(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H]1CCNC1)C(F)(F)F
InChIInChI=1S/C5H8F3NO3S/c6-5(7,8)13(10,11)12-4-1-2-9-3-4/h4,9H,1-3H2/t4-/m0/s1
InChIKeyCEHYFOACVPQNPH-BYPYZUCNSA-N
XLogP0.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate (CID 56973569) is [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate is O=S(=O)(O[C@H]1CCNC1)C(F)(F)F.
What is the InChIKey of [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate?
The InChIKey is CEHYFOACVPQNPH-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8F3NO3S/c6-5(7,8)13(10,11)12-4-1-2-9-3-4/h4,9H,1-3H2/t4-/m0/s1.
What are the key properties of [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate?
[(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate has a molecular weight of 219.18 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 56973569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).