pyrimidine-4-sulfonic acid

C4H4N2O3S — CID 58675823

IUPACpyrimidine-4-sulfonic acid
SMILESO=S(=O)(O)c1ccncn1
InChIInChI=1S/C4H4N2O3S/c7-10(8,9)4-1-2-5-3-6-4/h1-3H,(H,7,8,9)
InChIKeyAYKQFJLUQSGQHU-UHFFFAOYSA-N
MW160.15 g/mol
LogP-0.28
Rot. Bonds1

About pyrimidine-4-sulfonic acid

pyrimidine-4-sulfonic acid (PubChem CID 58675823) has the molecular formula C4H4N2O3S and a molecular weight of 160.15 g/mol. Its IUPAC name is pyrimidine-4-sulfonic acid.

Molecular Properties

Compound Namepyrimidine-4-sulfonic acid
PubChem CID58675823
Molecular FormulaC4H4N2O3S
Molecular Weight160.15 g/mol
Exact Mass159.99
IUPAC Namepyrimidine-4-sulfonic acid
SMILESO=S(=O)(O)c1ccncn1
InChIInChI=1S/C4H4N2O3S/c7-10(8,9)4-1-2-5-3-6-4/h1-3H,(H,7,8,9)
InChIKeyAYKQFJLUQSGQHU-UHFFFAOYSA-N
XLogP-0.28
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 pyrimidine-4-sulfonic acid?
The IUPAC name of pyrimidine-4-sulfonic acid (CID 58675823) is pyrimidine-4-sulfonic acid.
What is the SMILES notation for pyrimidine-4-sulfonic acid?
The canonical SMILES for pyrimidine-4-sulfonic acid is O=S(=O)(O)c1ccncn1.
What is the InChIKey of pyrimidine-4-sulfonic acid?
The InChIKey is AYKQFJLUQSGQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O3S/c7-10(8,9)4-1-2-5-3-6-4/h1-3H,(H,7,8,9).
What are the key properties of pyrimidine-4-sulfonic acid?
pyrimidine-4-sulfonic acid has a molecular weight of 160.15 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-4-sulfonic acid is sourced from PubChem (CID 58675823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).