3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde

C₁₁H₁₀N₂O₃S — CID 125483195

About 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde

3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde (PubChem CID 125483195) has the molecular formula C₁₁H₁₀N₂O₃S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde
• PubChem CID: 125483195
• Molecular Formula: C₁₁H₁₀N₂O₃S
• Molecular Weight: 250.28 g/mol
• Exact Mass: 250.04
• IUPAC Name: 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde
• SMILES: Cc1ccc(S(=O)(=O)n2cncc2C=O)cc1
• InChI: InChI=1S/C11H10N2O3S/c1-9-2-4-11(5-3-9)17(15,16)13-8-12-6-10(13)7-14/h2-8H,1H3
• InChIKey: QPZNXXYXHICBEP-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 69.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.28
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde?

The IUPAC name of 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde (CID 125483195) is 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde.

What is the SMILES notation for 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde?

The canonical SMILES for 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde is Cc1ccc(S(=O)(=O)n2cncc2C=O)cc1.

What is the InChIKey of 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde?

The InChIKey is QPZNXXYXHICBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-9-2-4-11(5-3-9)17(15,16)13-8-12-6-10(13)7-14/h2-8H,1H3.

What are the key properties of 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde?

3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde has a molecular weight of 250.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde is sourced from PubChem (CID 125483195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125483195 — identifiers, structure, computed properties (public domain)

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