Rofecoxib

C₁₇H₁₄O₄S — CID 5090

About Rofecoxib

Rofecoxib (PubChem CID 5090) has the molecular formula C₁₇H₁₄O₄S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one.

Molecular Properties

• Compound Name: Rofecoxib
• PubChem CID: 5090
• Molecular Formula: C₁₇H₁₄O₄S
• Molecular Weight: 314.36 g/mol
• Exact Mass: 314.06
• IUPAC Name: 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
• SMILES: CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
• InChI: InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.36
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Rofecoxib?

The IUPAC name of Rofecoxib (CID 5090) is 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one.

What is the SMILES notation for Rofecoxib?

The canonical SMILES for Rofecoxib is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.

What is the InChIKey of Rofecoxib?

The InChIKey is RZJQGNCSTQAWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3.

What are the key properties of Rofecoxib?

Rofecoxib has a molecular weight of 314.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Rofecoxib is sourced from PubChem (CID 5090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5090 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2397 — approved-drug record (CC BY-SA 4.0)

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