1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene

C12H10N2O2S — CID 88641043

IUPAC1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene
SMILES[N-]=[N+]=C1CC=CC=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10N2O2S/c13-14-11-8-4-5-9-12(11)17(15,16)10-6-2-1-3-7-10/h1-7,9H,8H2
InChIKeySTTQDLWJVMMPKC-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.97
Rot. Bonds2

About 1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene

1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene (PubChem CID 88641043) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene
PubChem CID88641043
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene
SMILES[N-]=[N+]=C1CC=CC=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10N2O2S/c13-14-11-8-4-5-9-12(11)17(15,16)10-6-2-1-3-7-10/h1-7,9H,8H2
InChIKeySTTQDLWJVMMPKC-UHFFFAOYSA-N
XLogP1.97
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene 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-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene?
The IUPAC name of 1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene (CID 88641043) is 1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene.
What is the SMILES notation for 1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene?
The canonical SMILES for 1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene is [N-]=[N+]=C1CC=CC=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene?
The InChIKey is STTQDLWJVMMPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c13-14-11-8-4-5-9-12(11)17(15,16)10-6-2-1-3-7-10/h1-7,9H,8H2.
What are the key properties of 1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene?
1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene has a molecular weight of 246.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-diazocyclohexa-1,3-diene is sourced from PubChem (CID 88641043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).