benzenesulfonic acid;piperidine-2,6-dione

C11H13NO5S — CID 87079536

IUPACbenzenesulfonic acid;piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C5H7NO2/c7-10(8,9)6-4-2-1-3-5-6;7-4-2-1-3-5(8)6-4/h1-5H,(H,7,8,9);1-3H2,(H,6,7,8)
InChIKeyLCJYKFYTKLRMGM-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.75
Rot. Bonds1

About benzenesulfonic acid;piperidine-2,6-dione

benzenesulfonic acid;piperidine-2,6-dione (PubChem CID 87079536) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is benzenesulfonic acid;piperidine-2,6-dione.

Molecular Properties

Compound Namebenzenesulfonic acid;piperidine-2,6-dione
PubChem CID87079536
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namebenzenesulfonic acid;piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C5H7NO2/c7-10(8,9)6-4-2-1-3-5-6;7-4-2-1-3-5(8)6-4/h1-5H,(H,7,8,9);1-3H2,(H,6,7,8)
InChIKeyLCJYKFYTKLRMGM-UHFFFAOYSA-N
XLogP0.75
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;piperidine-2,6-dione?
The IUPAC name of benzenesulfonic acid;piperidine-2,6-dione (CID 87079536) is benzenesulfonic acid;piperidine-2,6-dione.
What is the SMILES notation for benzenesulfonic acid;piperidine-2,6-dione?
The canonical SMILES for benzenesulfonic acid;piperidine-2,6-dione is O=C1CCCC(=O)N1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;piperidine-2,6-dione?
The InChIKey is LCJYKFYTKLRMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C5H7NO2/c7-10(8,9)6-4-2-1-3-5-6;7-4-2-1-3-5(8)6-4/h1-5H,(H,7,8,9);1-3H2,(H,6,7,8).
What are the key properties of benzenesulfonic acid;piperidine-2,6-dione?
benzenesulfonic acid;piperidine-2,6-dione has a molecular weight of 271.29 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;piperidine-2,6-dione is sourced from PubChem (CID 87079536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).