4,6-dichloro-1,3,5-triazine-2-sulfonic acid

C3HCl2N3O3S — CID 19831462

IUPAC4,6-dichloro-1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C3HCl2N3O3S/c4-1-6-2(5)8-3(7-1)12(9,10)11/h(H,9,10,11)
InChIKeyDYWMZCHCVXOBEX-UHFFFAOYSA-N
MW230.03 g/mol
LogP0.43
Rot. Bonds1

About 4,6-dichloro-1,3,5-triazine-2-sulfonic acid

4,6-dichloro-1,3,5-triazine-2-sulfonic acid (PubChem CID 19831462) has the molecular formula C3HCl2N3O3S and a molecular weight of 230.03 g/mol. Its IUPAC name is 4,6-dichloro-1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Name4,6-dichloro-1,3,5-triazine-2-sulfonic acid
PubChem CID19831462
Molecular FormulaC3HCl2N3O3S
Molecular Weight230.03 g/mol
Exact Mass228.91
IUPAC Name4,6-dichloro-1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C3HCl2N3O3S/c4-1-6-2(5)8-3(7-1)12(9,10)11/h(H,9,10,11)
InChIKeyDYWMZCHCVXOBEX-UHFFFAOYSA-N
XLogP0.43
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.03
LogP ≤ 50.43
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 4,6-dichloro-1,3,5-triazine-2-sulfonic acid?
The IUPAC name of 4,6-dichloro-1,3,5-triazine-2-sulfonic acid (CID 19831462) is 4,6-dichloro-1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for 4,6-dichloro-1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for 4,6-dichloro-1,3,5-triazine-2-sulfonic acid is O=S(=O)(O)c1nc(Cl)nc(Cl)n1.
What is the InChIKey of 4,6-dichloro-1,3,5-triazine-2-sulfonic acid?
The InChIKey is DYWMZCHCVXOBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HCl2N3O3S/c4-1-6-2(5)8-3(7-1)12(9,10)11/h(H,9,10,11).
What are the key properties of 4,6-dichloro-1,3,5-triazine-2-sulfonic acid?
4,6-dichloro-1,3,5-triazine-2-sulfonic acid has a molecular weight of 230.03 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 19831462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).