1,3,5-triazine-2-sulfonic acid

C3H3N3O3S — CID 19823940

IUPAC1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1ncncn1
InChIInChI=1S/C3H3N3O3S/c7-10(8,9)3-5-1-4-2-6-3/h1-2H,(H,7,8,9)
InChIKeyFBESTPJSFPARDK-UHFFFAOYSA-N
MW161.14 g/mol
LogP-0.88
Rot. Bonds1

About 1,3,5-triazine-2-sulfonic acid

1,3,5-triazine-2-sulfonic acid (PubChem CID 19823940) has the molecular formula C3H3N3O3S and a molecular weight of 161.14 g/mol. Its IUPAC name is 1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Name1,3,5-triazine-2-sulfonic acid
PubChem CID19823940
Molecular FormulaC3H3N3O3S
Molecular Weight161.14 g/mol
Exact Mass160.99
IUPAC Name1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1ncncn1
InChIInChI=1S/C3H3N3O3S/c7-10(8,9)3-5-1-4-2-6-3/h1-2H,(H,7,8,9)
InChIKeyFBESTPJSFPARDK-UHFFFAOYSA-N
XLogP-0.88
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.14
LogP ≤ 5-0.88
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 1,3,5-triazine-2-sulfonic acid?
The IUPAC name of 1,3,5-triazine-2-sulfonic acid (CID 19823940) is 1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for 1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for 1,3,5-triazine-2-sulfonic acid is O=S(=O)(O)c1ncncn1.
What is the InChIKey of 1,3,5-triazine-2-sulfonic acid?
The InChIKey is FBESTPJSFPARDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O3S/c7-10(8,9)3-5-1-4-2-6-3/h1-2H,(H,7,8,9).
What are the key properties of 1,3,5-triazine-2-sulfonic acid?
1,3,5-triazine-2-sulfonic acid has a molecular weight of 161.14 g/mol, XLogP of -0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 19823940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).