1-bromo-4-diazoniosulfonylbenzene

C6H4BrN2O2S+ — CID 170092601

IUPAC1-bromo-4-diazoniosulfonylbenzene
SMILESN#[N+]S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C6H4BrN2O2S/c7-5-1-3-6(4-2-5)12(10,11)9-8/h1-4H/q+1
InChIKeyXBUGLRPJVXWFFY-UHFFFAOYSA-N
MW248.08 g/mol
LogP1.99
Rot. Bonds1

About 1-bromo-4-diazoniosulfonylbenzene

1-bromo-4-diazoniosulfonylbenzene (PubChem CID 170092601) has the molecular formula C6H4BrN2O2S+ and a molecular weight of 248.08 g/mol. Its IUPAC name is 1-bromo-4-diazoniosulfonylbenzene.

Molecular Properties

Compound Name1-bromo-4-diazoniosulfonylbenzene
PubChem CID170092601
Molecular FormulaC6H4BrN2O2S+
Molecular Weight248.08 g/mol
Exact Mass246.92
IUPAC Name1-bromo-4-diazoniosulfonylbenzene
SMILESN#[N+]S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C6H4BrN2O2S/c7-5-1-3-6(4-2-5)12(10,11)9-8/h1-4H/q+1
InChIKeyXBUGLRPJVXWFFY-UHFFFAOYSA-N
XLogP1.99
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-4-diazoniosulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-diazoniosulfonylbenzene?
The IUPAC name of 1-bromo-4-diazoniosulfonylbenzene (CID 170092601) is 1-bromo-4-diazoniosulfonylbenzene.
What is the SMILES notation for 1-bromo-4-diazoniosulfonylbenzene?
The canonical SMILES for 1-bromo-4-diazoniosulfonylbenzene is N#[N+]S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-diazoniosulfonylbenzene?
The InChIKey is XBUGLRPJVXWFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN2O2S/c7-5-1-3-6(4-2-5)12(10,11)9-8/h1-4H/q+1.
What are the key properties of 1-bromo-4-diazoniosulfonylbenzene?
1-bromo-4-diazoniosulfonylbenzene has a molecular weight of 248.08 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-diazoniosulfonylbenzene is sourced from PubChem (CID 170092601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).