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

C3H2ClN3O3S — CID 174506704

IUPAC4-chloro-1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1ncnc(Cl)n1
InChIInChI=1S/C3H2ClN3O3S/c4-2-5-1-6-3(7-2)11(8,9)10/h1H,(H,8,9,10)
InChIKeyISLPTKLTVGZSMX-UHFFFAOYSA-N
MW195.59 g/mol
LogP-0.23
Rot. Bonds1

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

4-chloro-1,3,5-triazine-2-sulfonic acid (PubChem CID 174506704) has the molecular formula C3H2ClN3O3S and a molecular weight of 195.59 g/mol. Its IUPAC name is 4-chloro-1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Name4-chloro-1,3,5-triazine-2-sulfonic acid
PubChem CID174506704
Molecular FormulaC3H2ClN3O3S
Molecular Weight195.59 g/mol
Exact Mass194.95
IUPAC Name4-chloro-1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1ncnc(Cl)n1
InChIInChI=1S/C3H2ClN3O3S/c4-2-5-1-6-3(7-2)11(8,9)10/h1H,(H,8,9,10)
InChIKeyISLPTKLTVGZSMX-UHFFFAOYSA-N
XLogP-0.23
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.59
LogP ≤ 5-0.23
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-chloro-1,3,5-triazine-2-sulfonic acid?
The IUPAC name of 4-chloro-1,3,5-triazine-2-sulfonic acid (CID 174506704) is 4-chloro-1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for 4-chloro-1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for 4-chloro-1,3,5-triazine-2-sulfonic acid is O=S(=O)(O)c1ncnc(Cl)n1.
What is the InChIKey of 4-chloro-1,3,5-triazine-2-sulfonic acid?
The InChIKey is ISLPTKLTVGZSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClN3O3S/c4-2-5-1-6-3(7-2)11(8,9)10/h1H,(H,8,9,10).
What are the key properties of 4-chloro-1,3,5-triazine-2-sulfonic acid?
4-chloro-1,3,5-triazine-2-sulfonic acid has a molecular weight of 195.59 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 174506704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).