4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

C9H6Cl2N4O3S — CID 27687

IUPAC4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18/h1-4H,(H,16,17,18)(H,12,13,14,15)
InChIKeyJDBGDMZILOWAHV-UHFFFAOYSA-N
MW321.15 g/mol
LogP2.17
Rot. Bonds3

About 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (PubChem CID 27687) has the molecular formula C9H6Cl2N4O3S and a molecular weight of 321.15 g/mol. Its IUPAC name is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
PubChem CID27687
Molecular FormulaC9H6Cl2N4O3S
Molecular Weight321.15 g/mol
Exact Mass319.95
IUPAC Name4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18/h1-4H,(H,16,17,18)(H,12,13,14,15)
InChIKeyJDBGDMZILOWAHV-UHFFFAOYSA-N
XLogP2.17
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (CID 27687) is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1.
What is the InChIKey of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The InChIKey is JDBGDMZILOWAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18/h1-4H,(H,16,17,18)(H,12,13,14,15).
What are the key properties of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid has a molecular weight of 321.15 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 27687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).