2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid

C9H6Cl2N4O3S — CID 21402891

IUPAC2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1Nc1c(Cl)nnnc1Cl
InChIInChI=1S/C9H6Cl2N4O3S/c10-8-7(9(11)14-15-13-8)12-5-3-1-2-4-6(5)19(16,17)18/h1-4H,(H,12,15)(H,16,17,18)
InChIKeyFJRMGFUGYAWSDK-UHFFFAOYSA-N
MW321.15 g/mol
LogP2.17
Rot. Bonds3

About 2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid

2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid (PubChem CID 21402891) has the molecular formula C9H6Cl2N4O3S and a molecular weight of 321.15 g/mol. Its IUPAC name is 2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid
PubChem CID21402891
Molecular FormulaC9H6Cl2N4O3S
Molecular Weight321.15 g/mol
Exact Mass319.95
IUPAC Name2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1Nc1c(Cl)nnnc1Cl
InChIInChI=1S/C9H6Cl2N4O3S/c10-8-7(9(11)14-15-13-8)12-5-3-1-2-4-6(5)19(16,17)18/h1-4H,(H,12,15)(H,16,17,18)
InChIKeyFJRMGFUGYAWSDK-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 2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid?
The IUPAC name of 2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid (CID 21402891) is 2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid?
The canonical SMILES for 2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid is O=S(=O)(O)c1ccccc1Nc1c(Cl)nnnc1Cl.
What is the InChIKey of 2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid?
The InChIKey is FJRMGFUGYAWSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O3S/c10-8-7(9(11)14-15-13-8)12-5-3-1-2-4-6(5)19(16,17)18/h1-4H,(H,12,15)(H,16,17,18).
What are the key properties of 2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid?
2-[(4,6-dichlorotriazin-5-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 2-[(4,6-dichlorotriazin-5-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 21402891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).