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

C10H7NO4S — CID 139644347

IUPAC1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C10H7NO4S/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)16(14)15/h1-3,5-6H,4H2
InChIKeyWGKJINRWXVMPEI-UHFFFAOYSA-N
MW237.24 g/mol
LogP-0.19
Rot. Bonds1

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

1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione (PubChem CID 139644347) has the molecular formula C10H7NO4S and a molecular weight of 237.24 g/mol. Its IUPAC name is 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione
PubChem CID139644347
Molecular FormulaC10H7NO4S
Molecular Weight237.24 g/mol
Exact Mass237.01
IUPAC Name1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C10H7NO4S/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)16(14)15/h1-3,5-6H,4H2
InChIKeyWGKJINRWXVMPEI-UHFFFAOYSA-N
XLogP-0.19
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 5-0.19
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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Related Compounds

2-ethynyl-5-sulfonylcyclohexa-1,3-diene
CID 156776515
5H-pyrrolo[1,2-a]quinolin-1-one
CID 54016712
1-[3-(2,5-dioxopyrrol-1-yl)cyclohexa-1,3-dien-1-yl]pyrrole-2,5-dione
CID 100976843
hydrazine;5-sulfonylcyclohexa-1,3-diene
CID 172693673
trichloro-[3-chloro-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propyl]silane
CID 141294858
1-(cyclopenten-1-yl)pyrrole-2,5-dione
CID 175493199
1-(2,4,6-tribromophenyl)pyrrole-2,5-dione
CID 3017156
1-[2,6-bis(2,5-dioxopyrrol-1-yl)pyrimidin-4-yl]pyrrole-2,5-dione
CID 141169953
N-(Ferrocenyl)maleimide
CID 71774911
1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione
CID 145198490
1-(2-bromo-6-fluorophenyl)pyrrole-2,5-dione
CID 107600944
1-(2,3,4,5,6-pentachlorophenyl)pyrrole-2,5-dione
CID 71399110

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione (CID 139644347) is 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione is O=C1C=CC(=O)N1C1=CCC(=S(=O)=O)C=C1.
What is the InChIKey of 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione?
The InChIKey is WGKJINRWXVMPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4S/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)16(14)15/h1-3,5-6H,4H2.
What are the key properties of 1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione?
1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione has a molecular weight of 237.24 g/mol, XLogP of -0.19, 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)pyrrole-2,5-dione is sourced from PubChem (CID 139644347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).