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

C4H5N3O4S — CID 88774859

IUPAC4-methoxy-1,3,5-triazine-2-sulfonic acid
SMILESCOc1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C4H5N3O4S/c1-11-3-5-2-6-4(7-3)12(8,9)10/h2H,1H3,(H,8,9,10)
InChIKeyUCYDUPAIPLINHC-UHFFFAOYSA-N
MW191.17 g/mol
LogP-0.87
Rot. Bonds2

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

4-methoxy-1,3,5-triazine-2-sulfonic acid (PubChem CID 88774859) has the molecular formula C4H5N3O4S and a molecular weight of 191.17 g/mol. Its IUPAC name is 4-methoxy-1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Name4-methoxy-1,3,5-triazine-2-sulfonic acid
PubChem CID88774859
Molecular FormulaC4H5N3O4S
Molecular Weight191.17 g/mol
Exact Mass191.00
IUPAC Name4-methoxy-1,3,5-triazine-2-sulfonic acid
SMILESCOc1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C4H5N3O4S/c1-11-3-5-2-6-4(7-3)12(8,9)10/h2H,1H3,(H,8,9,10)
InChIKeyUCYDUPAIPLINHC-UHFFFAOYSA-N
XLogP-0.87
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methoxy-1,3,5-triazine-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,5-Triazine-2-sulfonic acid
CID 19823940
1,3,5-Triazine-2,4-disulfonic acid
CID 54377941
4-Methoxysulfonyl-1,3,5-triazine-2-sulfonic acid
CID 130181630
4-Methoxysulfinyl-1,3,5-triazine-2-sulfonic acid
CID 130181770
Sulfane;1,3,5-triazine-2-sulfonic acid
CID 173288325
2-Sulfinosulfonyl-1,3,5-triazine
CID 69807605

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,3,5-triazine-2-sulfonic acid?
The IUPAC name of 4-methoxy-1,3,5-triazine-2-sulfonic acid (CID 88774859) is 4-methoxy-1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for 4-methoxy-1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for 4-methoxy-1,3,5-triazine-2-sulfonic acid is COc1ncnc(S(=O)(=O)O)n1.
What is the InChIKey of 4-methoxy-1,3,5-triazine-2-sulfonic acid?
The InChIKey is UCYDUPAIPLINHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O4S/c1-11-3-5-2-6-4(7-3)12(8,9)10/h2H,1H3,(H,8,9,10).
What are the key properties of 4-methoxy-1,3,5-triazine-2-sulfonic acid?
4-methoxy-1,3,5-triazine-2-sulfonic acid has a molecular weight of 191.17 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 88774859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).