1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid

C₁₂H₁₄F₂O₆S — CID 155323469

About 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid

1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid (PubChem CID 155323469) has the molecular formula C₁₂H₁₄F₂O₆S and a molecular weight of 324.30 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
• PubChem CID: 155323469
• Molecular Formula: C₁₂H₁₄F₂O₆S
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.05
• IUPAC Name: 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
• SMILES: Cc1cc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc(C)c1O
• InChI: InChI=1S/C12H14F2O6S/c1-6-4-9(5-7(2)10(6)15)11(16)20-8(3)12(13,14)21(17,18)19/h4-5,8,15H,1-3H3,(H,17,18,19)
• InChIKey: IXWZUWAZLYHWEN-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.30
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid?

The IUPAC name of 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid (CID 155323469) is 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid is Cc1cc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc(C)c1O.

What is the InChIKey of 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid?

The InChIKey is IXWZUWAZLYHWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O6S/c1-6-4-9(5-7(2)10(6)15)11(16)20-8(3)12(13,14)21(17,18)19/h4-5,8,15H,1-3H3,(H,17,18,19).

What are the key properties of 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid?

1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 324.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 155323469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155323469 — identifiers, structure, computed properties (public domain)

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