2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium

C13H18N3O3S+ — CID 11068999

IUPAC2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium
SMILESCS(=O)(=O)N(C/C=C/CCCO)c1ccccc1[N+]#N
InChIInChI=1S/C13H18N3O3S/c1-20(18,19)16(10-6-2-3-7-11-17)13-9-5-4-8-12(13)15-14/h2,4-6,8-9,17H,3,7,10-11H2,1H3/q+1/b6-2+
InChIKeyURBYQSJTZLIZNN-QHHAFSJGSA-N
MW296.37 g/mol
LogP2.27
Rot. Bonds7

About 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium

2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium (PubChem CID 11068999) has the molecular formula C13H18N3O3S+ and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium.

Molecular Properties

Compound Name2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium
PubChem CID11068999
Molecular FormulaC13H18N3O3S+
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium
SMILESCS(=O)(=O)N(C/C=C/CCCO)c1ccccc1[N+]#N
InChIInChI=1S/C13H18N3O3S/c1-20(18,19)16(10-6-2-3-7-11-17)13-9-5-4-8-12(13)15-14/h2,4-6,8-9,17H,3,7,10-11H2,1H3/q+1/b6-2+
InChIKeyURBYQSJTZLIZNN-QHHAFSJGSA-N
XLogP2.27
TPSA85.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium 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-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium?
The IUPAC name of 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium (CID 11068999) is 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium.
What is the SMILES notation for 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium?
The canonical SMILES for 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium is CS(=O)(=O)N(C/C=C/CCCO)c1ccccc1[N+]#N.
What is the InChIKey of 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium?
The InChIKey is URBYQSJTZLIZNN-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H18N3O3S/c1-20(18,19)16(10-6-2-3-7-11-17)13-9-5-4-8-12(13)15-14/h2,4-6,8-9,17H,3,7,10-11H2,1H3/q+1/b6-2+.
What are the key properties of 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium?
2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium has a molecular weight of 296.37 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium is sourced from PubChem (CID 11068999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).