[(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

C12H8BrNO4S — CID 87789006

IUPAC[(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
SMILESO=C1C=CC(=NOS(=O)(=O)c2ccccc2)C(Br)=C1
InChIInChI=1S/C12H8BrNO4S/c13-11-8-9(15)6-7-12(11)14-18-19(16,17)10-4-2-1-3-5-10/h1-8H
InChIKeyJBFBAOXGLDLYKH-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.17
Rot. Bonds3

About [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

[(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate (PubChem CID 87789006) has the molecular formula C12H8BrNO4S and a molecular weight of 342.17 g/mol. Its IUPAC name is [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate.

Molecular Properties

Compound Name[(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
PubChem CID87789006
Molecular FormulaC12H8BrNO4S
Molecular Weight342.17 g/mol
Exact Mass340.94
IUPAC Name[(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
SMILESO=C1C=CC(=NOS(=O)(=O)c2ccccc2)C(Br)=C1
InChIInChI=1S/C12H8BrNO4S/c13-11-8-9(15)6-7-12(11)14-18-19(16,17)10-4-2-1-3-5-10/h1-8H
InChIKeyJBFBAOXGLDLYKH-UHFFFAOYSA-N
XLogP2.17
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate 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 [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
The IUPAC name of [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate (CID 87789006) is [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate.
What is the SMILES notation for [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
The canonical SMILES for [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate is O=C1C=CC(=NOS(=O)(=O)c2ccccc2)C(Br)=C1.
What is the InChIKey of [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
The InChIKey is JBFBAOXGLDLYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO4S/c13-11-8-9(15)6-7-12(11)14-18-19(16,17)10-4-2-1-3-5-10/h1-8H.
What are the key properties of [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
[(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate has a molecular weight of 342.17 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate is sourced from PubChem (CID 87789006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).