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

C4H5N3O5S2 — CID 130181770

IUPAC4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid
SMILESCOS(=O)c1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C4H5N3O5S2/c1-12-13(8)3-5-2-6-4(7-3)14(9,10)11/h2H,1H3,(H,9,10,11)
InChIKeyZBJMEIGXAHOJMM-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.21
Rot. Bonds3

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

4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid (PubChem CID 130181770) has the molecular formula C4H5N3O5S2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Name4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid
PubChem CID130181770
Molecular FormulaC4H5N3O5S2
Molecular Weight239.23 g/mol
Exact Mass238.97
IUPAC Name4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid
SMILESCOS(=O)c1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C4H5N3O5S2/c1-12-13(8)3-5-2-6-4(7-3)14(9,10)11/h2H,1H3,(H,9,10,11)
InChIKeyZBJMEIGXAHOJMM-UHFFFAOYSA-N
XLogP-1.21
TPSA119.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid?
The IUPAC name of 4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid (CID 130181770) is 4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for 4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for 4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid is COS(=O)c1ncnc(S(=O)(=O)O)n1.
What is the InChIKey of 4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid?
The InChIKey is ZBJMEIGXAHOJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O5S2/c1-12-13(8)3-5-2-6-4(7-3)14(9,10)11/h2H,1H3,(H,9,10,11).
What are the key properties of 4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid?
4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid has a molecular weight of 239.23 g/mol, XLogP of -1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxysulfinyl-1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 130181770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).