6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid

C₁₀H₈N₂O₄S — CID 151172455

About 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid

6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid (PubChem CID 151172455) has the molecular formula C₁₀H₈N₂O₄S and a molecular weight of 252.25 g/mol. Its IUPAC name is 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid
• PubChem CID: 151172455
• Molecular Formula: C₁₀H₈N₂O₄S
• Molecular Weight: 252.25 g/mol
• Exact Mass: 252.02
• IUPAC Name: 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid
• SMILES: O=c1cc(-c2ccccc2)nc(S(=O)(=O)O)[nH]1
• InChI: InChI=1S/C10H8N2O4S/c13-9-6-8(7-4-2-1-3-5-7)11-10(12-9)17(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)
• InChIKey: NCOKNMBBYAGCII-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 100.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.25
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid?

The IUPAC name of 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid (CID 151172455) is 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid.

What is the SMILES notation for 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid?

The canonical SMILES for 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid is O=c1cc(-c2ccccc2)nc(S(=O)(=O)O)[nH]1.

What is the InChIKey of 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid?

The InChIKey is NCOKNMBBYAGCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-9-6-8(7-4-2-1-3-5-7)11-10(12-9)17(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16).

What are the key properties of 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid?

6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid has a molecular weight of 252.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-4-phenyl-1H-pyrimidine-2-sulfonic acid is sourced from PubChem (CID 151172455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151172455 — identifiers, structure, computed properties (public domain)

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