3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid

C6H12FNO5S — CID 175215969

IUPAC3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid
SMILESCS(=O)(=O)O.O=CN1CC(O)C(F)C1
InChIInChI=1S/C5H8FNO2.CH4O3S/c6-4-1-7(3-8)2-5(4)9;1-5(2,3)4/h3-5,9H,1-2H2;1H3,(H,2,3,4)
InChIKeyPKJJJIFIAPPCEO-UHFFFAOYSA-N
MW229.23 g/mol
LogP-1.34
Rot. Bonds1

About 3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid

3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid (PubChem CID 175215969) has the molecular formula C6H12FNO5S and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid.

Molecular Properties

Compound Name3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid
PubChem CID175215969
Molecular FormulaC6H12FNO5S
Molecular Weight229.23 g/mol
Exact Mass229.04
IUPAC Name3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid
SMILESCS(=O)(=O)O.O=CN1CC(O)C(F)C1
InChIInChI=1S/C5H8FNO2.CH4O3S/c6-4-1-7(3-8)2-5(4)9;1-5(2,3)4/h3-5,9H,1-2H2;1H3,(H,2,3,4)
InChIKeyPKJJJIFIAPPCEO-UHFFFAOYSA-N
XLogP-1.34
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid?
The IUPAC name of 3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid (CID 175215969) is 3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid.
What is the SMILES notation for 3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid?
The canonical SMILES for 3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid is CS(=O)(=O)O.O=CN1CC(O)C(F)C1.
What is the InChIKey of 3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid?
The InChIKey is PKJJJIFIAPPCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO2.CH4O3S/c6-4-1-7(3-8)2-5(4)9;1-5(2,3)4/h3-5,9H,1-2H2;1H3,(H,2,3,4).
What are the key properties of 3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid?
3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid has a molecular weight of 229.23 g/mol, XLogP of -1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxypyrrolidine-1-carbaldehyde;methanesulfonic acid is sourced from PubChem (CID 175215969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).