4-iodopyrimidine-2-sulfonic acid

C4H3IN2O3S — CID 174391159

IUPAC4-iodopyrimidine-2-sulfonic acid
SMILESO=S(=O)(O)c1nccc(I)n1
InChIInChI=1S/C4H3IN2O3S/c5-3-1-2-6-4(7-3)11(8,9)10/h1-2H,(H,8,9,10)
InChIKeyUSOYMBTUDKDSOH-UHFFFAOYSA-N
MW286.05 g/mol
LogP0.33
Rot. Bonds1

About 4-iodopyrimidine-2-sulfonic acid

4-iodopyrimidine-2-sulfonic acid (PubChem CID 174391159) has the molecular formula C4H3IN2O3S and a molecular weight of 286.05 g/mol. Its IUPAC name is 4-iodopyrimidine-2-sulfonic acid.

Molecular Properties

Compound Name4-iodopyrimidine-2-sulfonic acid
PubChem CID174391159
Molecular FormulaC4H3IN2O3S
Molecular Weight286.05 g/mol
Exact Mass285.89
IUPAC Name4-iodopyrimidine-2-sulfonic acid
SMILESO=S(=O)(O)c1nccc(I)n1
InChIInChI=1S/C4H3IN2O3S/c5-3-1-2-6-4(7-3)11(8,9)10/h1-2H,(H,8,9,10)
InChIKeyUSOYMBTUDKDSOH-UHFFFAOYSA-N
XLogP0.33
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodopyrimidine-2-sulfonic acid?
The IUPAC name of 4-iodopyrimidine-2-sulfonic acid (CID 174391159) is 4-iodopyrimidine-2-sulfonic acid.
What is the SMILES notation for 4-iodopyrimidine-2-sulfonic acid?
The canonical SMILES for 4-iodopyrimidine-2-sulfonic acid is O=S(=O)(O)c1nccc(I)n1.
What is the InChIKey of 4-iodopyrimidine-2-sulfonic acid?
The InChIKey is USOYMBTUDKDSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IN2O3S/c5-3-1-2-6-4(7-3)11(8,9)10/h1-2H,(H,8,9,10).
What are the key properties of 4-iodopyrimidine-2-sulfonic acid?
4-iodopyrimidine-2-sulfonic acid has a molecular weight of 286.05 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodopyrimidine-2-sulfonic acid is sourced from PubChem (CID 174391159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).