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

C9H6Cl2N4O3S — CID 23446972

IUPAC2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid
SMILESNc1cccc(-c2nnnc(Cl)c2Cl)c1S(=O)(=O)O
InChIInChI=1S/C9H6Cl2N4O3S/c10-6-7(13-15-14-9(6)11)4-2-1-3-5(12)8(4)19(16,17)18/h1-3H,12H2,(H,16,17,18)
InChIKeyQUAKZLOBZJBSFZ-UHFFFAOYSA-N
MW321.15 g/mol
LogP1.67
Rot. Bonds2

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

2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid (PubChem CID 23446972) has the molecular formula C9H6Cl2N4O3S and a molecular weight of 321.15 g/mol. Its IUPAC name is 2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid
PubChem CID23446972
Molecular FormulaC9H6Cl2N4O3S
Molecular Weight321.15 g/mol
Exact Mass319.95
IUPAC Name2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid
SMILESNc1cccc(-c2nnnc(Cl)c2Cl)c1S(=O)(=O)O
InChIInChI=1S/C9H6Cl2N4O3S/c10-6-7(13-15-14-9(6)11)4-2-1-3-5(12)8(4)19(16,17)18/h1-3H,12H2,(H,16,17,18)
InChIKeyQUAKZLOBZJBSFZ-UHFFFAOYSA-N
XLogP1.67
TPSA119.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid?
The IUPAC name of 2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid (CID 23446972) is 2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid.
What is the SMILES notation for 2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid?
The canonical SMILES for 2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid is Nc1cccc(-c2nnnc(Cl)c2Cl)c1S(=O)(=O)O.
What is the InChIKey of 2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid?
The InChIKey is QUAKZLOBZJBSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O3S/c10-6-7(13-15-14-9(6)11)4-2-1-3-5(12)8(4)19(16,17)18/h1-3H,12H2,(H,16,17,18).
What are the key properties of 2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid?
2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid has a molecular weight of 321.15 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid is sourced from PubChem (CID 23446972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).