4-oxopiperidine-1-sulfonic acid

C5H9NO4S — CID 68566629

IUPAC4-oxopiperidine-1-sulfonic acid
SMILESO=C1CCN(S(=O)(=O)O)CC1
InChIInChI=1S/C5H9NO4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H2,(H,8,9,10)
InChIKeyCPSUCDADZRZJTK-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.55
Rot. Bonds1

About 4-oxopiperidine-1-sulfonic acid

4-oxopiperidine-1-sulfonic acid (PubChem CID 68566629) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 4-oxopiperidine-1-sulfonic acid.

Molecular Properties

Compound Name4-oxopiperidine-1-sulfonic acid
PubChem CID68566629
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name4-oxopiperidine-1-sulfonic acid
SMILESO=C1CCN(S(=O)(=O)O)CC1
InChIInChI=1S/C5H9NO4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H2,(H,8,9,10)
InChIKeyCPSUCDADZRZJTK-UHFFFAOYSA-N
XLogP-0.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxopiperidine-1-sulfonic acid?
The IUPAC name of 4-oxopiperidine-1-sulfonic acid (CID 68566629) is 4-oxopiperidine-1-sulfonic acid.
What is the SMILES notation for 4-oxopiperidine-1-sulfonic acid?
The canonical SMILES for 4-oxopiperidine-1-sulfonic acid is O=C1CCN(S(=O)(=O)O)CC1.
What is the InChIKey of 4-oxopiperidine-1-sulfonic acid?
The InChIKey is CPSUCDADZRZJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H2,(H,8,9,10).
What are the key properties of 4-oxopiperidine-1-sulfonic acid?
4-oxopiperidine-1-sulfonic acid has a molecular weight of 179.20 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopiperidine-1-sulfonic acid is sourced from PubChem (CID 68566629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).