1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde

C11H12N2O3S — CID 141260180

IUPAC1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde
SMILESCC1(S(=O)(=O)n2ccnc2C=O)C=CC=CC1
InChIInChI=1S/C11H12N2O3S/c1-11(5-3-2-4-6-11)17(15,16)13-8-7-12-10(13)9-14/h2-5,7-9H,6H2,1H3
InChIKeyWYZKAIXPGCDIPM-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.15
Rot. Bonds3

About 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde

1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde (PubChem CID 141260180) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde
PubChem CID141260180
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde
SMILESCC1(S(=O)(=O)n2ccnc2C=O)C=CC=CC1
InChIInChI=1S/C11H12N2O3S/c1-11(5-3-2-4-6-11)17(15,16)13-8-7-12-10(13)9-14/h2-5,7-9H,6H2,1H3
InChIKeyWYZKAIXPGCDIPM-UHFFFAOYSA-N
XLogP1.15
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde?
The IUPAC name of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde (CID 141260180) is 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde.
What is the SMILES notation for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde?
The canonical SMILES for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde is CC1(S(=O)(=O)n2ccnc2C=O)C=CC=CC1.
What is the InChIKey of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde?
The InChIKey is WYZKAIXPGCDIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-11(5-3-2-4-6-11)17(15,16)13-8-7-12-10(13)9-14/h2-5,7-9H,6H2,1H3.
What are the key properties of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde?
1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde has a molecular weight of 252.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylimidazole-2-carbaldehyde is sourced from PubChem (CID 141260180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).