4-pyridin-4-ylpyrimidine-2-sulfonic acid

C9H7N3O3S — CID 91337284

IUPAC4-pyridin-4-ylpyrimidine-2-sulfonic acid
SMILESO=S(=O)(O)c1nccc(-c2ccncc2)n1
InChIInChI=1S/C9H7N3O3S/c13-16(14,15)9-11-6-3-8(12-9)7-1-4-10-5-2-7/h1-6H,(H,13,14,15)
InChIKeySWZCGJWTWPTACR-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.79
Rot. Bonds2

About 4-pyridin-4-ylpyrimidine-2-sulfonic acid

4-pyridin-4-ylpyrimidine-2-sulfonic acid (PubChem CID 91337284) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 4-pyridin-4-ylpyrimidine-2-sulfonic acid.

Molecular Properties

Compound Name4-pyridin-4-ylpyrimidine-2-sulfonic acid
PubChem CID91337284
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name4-pyridin-4-ylpyrimidine-2-sulfonic acid
SMILESO=S(=O)(O)c1nccc(-c2ccncc2)n1
InChIInChI=1S/C9H7N3O3S/c13-16(14,15)9-11-6-3-8(12-9)7-1-4-10-5-2-7/h1-6H,(H,13,14,15)
InChIKeySWZCGJWTWPTACR-UHFFFAOYSA-N
XLogP0.79
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylpyrimidine-2-sulfonic acid?
The IUPAC name of 4-pyridin-4-ylpyrimidine-2-sulfonic acid (CID 91337284) is 4-pyridin-4-ylpyrimidine-2-sulfonic acid.
What is the SMILES notation for 4-pyridin-4-ylpyrimidine-2-sulfonic acid?
The canonical SMILES for 4-pyridin-4-ylpyrimidine-2-sulfonic acid is O=S(=O)(O)c1nccc(-c2ccncc2)n1.
What is the InChIKey of 4-pyridin-4-ylpyrimidine-2-sulfonic acid?
The InChIKey is SWZCGJWTWPTACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c13-16(14,15)9-11-6-3-8(12-9)7-1-4-10-5-2-7/h1-6H,(H,13,14,15).
What are the key properties of 4-pyridin-4-ylpyrimidine-2-sulfonic acid?
4-pyridin-4-ylpyrimidine-2-sulfonic acid has a molecular weight of 237.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylpyrimidine-2-sulfonic acid is sourced from PubChem (CID 91337284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).