1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione

C10H9NO4S — CID 170458437

IUPAC1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C10H9NO4S/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)16(14)15/h1-3H,4-6H2
InChIKeyZQNKTKYIFGREFF-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.03
Rot. Bonds1

About 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione

1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione (PubChem CID 170458437) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione
PubChem CID170458437
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C10H9NO4S/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)16(14)15/h1-3H,4-6H2
InChIKeyZQNKTKYIFGREFF-UHFFFAOYSA-N
XLogP0.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione (CID 170458437) is 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1C1=CCC(=S(=O)=O)C=C1.
What is the InChIKey of 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione?
The InChIKey is ZQNKTKYIFGREFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)16(14)15/h1-3H,4-6H2.
What are the key properties of 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione?
1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione has a molecular weight of 239.25 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 170458437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).