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

C4H5N3O6S2 — CID 130181630

IUPAC4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid
SMILESCOS(=O)(=O)c1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C4H5N3O6S2/c1-13-15(11,12)4-6-2-5-3(7-4)14(8,9)10/h2H,1H3,(H,8,9,10)
InChIKeyAUZHLEFQOLBIEY-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.55
Rot. Bonds3

About 4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid

4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid (PubChem CID 130181630) has the molecular formula C4H5N3O6S2 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Name4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid
PubChem CID130181630
Molecular FormulaC4H5N3O6S2
Molecular Weight255.23 g/mol
Exact Mass254.96
IUPAC Name4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid
SMILESCOS(=O)(=O)c1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C4H5N3O6S2/c1-13-15(11,12)4-6-2-5-3(7-4)14(8,9)10/h2H,1H3,(H,8,9,10)
InChIKeyAUZHLEFQOLBIEY-UHFFFAOYSA-N
XLogP-1.55
TPSA136.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid?
The IUPAC name of 4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid (CID 130181630) is 4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for 4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for 4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid is COS(=O)(=O)c1ncnc(S(=O)(=O)O)n1.
What is the InChIKey of 4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid?
The InChIKey is AUZHLEFQOLBIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O6S2/c1-13-15(11,12)4-6-2-5-3(7-4)14(8,9)10/h2H,1H3,(H,8,9,10).
What are the key properties of 4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid?
4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid has a molecular weight of 255.23 g/mol, XLogP of -1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxysulfonyl-1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 130181630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).