Diflunisal

C₁₃H₈F₂O₃ — CID 3059

About Diflunisal

Diflunisal (PubChem CID 3059) has the molecular formula C₁₃H₈F₂O₃ and a molecular weight of 250.20 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: Diflunisal
• PubChem CID: 3059
• Molecular Formula: C₁₃H₈F₂O₃
• Molecular Weight: 250.20 g/mol
• Exact Mass: 250.04
• IUPAC Name: 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
• SMILES: O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
• InChI: InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
• InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.20
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Diflunisal?

The IUPAC name of Diflunisal (CID 3059) is 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid.

What is the SMILES notation for Diflunisal?

The canonical SMILES for Diflunisal is O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O.

What is the InChIKey of Diflunisal?

The InChIKey is HUPFGZXOMWLGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18).

What are the key properties of Diflunisal?

Diflunisal has a molecular weight of 250.20 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Diflunisal is sourced from PubChem (CID 3059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3059 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 880 — approved-drug record (CC BY-SA 4.0)

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