2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid

C24H17N3O3S — CID 102019172

IUPAC2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1/C=C/c1ccc(-n2nc3ccc4ccccc4c3n2)cc1
InChIInChI=1S/C24H17N3O3S/c28-31(29,30)23-8-4-2-6-19(23)12-9-17-10-14-20(15-11-17)27-25-22-16-13-18-5-1-3-7-21(18)24(22)26-27/h1-16H,(H,28,29,30)/b12-9+
InChIKeyJAFDVDNENLBDMZ-FMIVXFBMSA-N
MW427.49 g/mol
LogP4.99
Rot. Bonds4

About 2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid

2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid (PubChem CID 102019172) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid
PubChem CID102019172
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC Name2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1/C=C/c1ccc(-n2nc3ccc4ccccc4c3n2)cc1
InChIInChI=1S/C24H17N3O3S/c28-31(29,30)23-8-4-2-6-19(23)12-9-17-10-14-20(15-11-17)27-25-22-16-13-18-5-1-3-7-21(18)24(22)26-27/h1-16H,(H,28,29,30)/b12-9+
InChIKeyJAFDVDNENLBDMZ-FMIVXFBMSA-N
XLogP4.99
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', '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-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid (CID 102019172) is 2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1/C=C/c1ccc(-n2nc3ccc4ccccc4c3n2)cc1.
What is the InChIKey of 2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid?
The InChIKey is JAFDVDNENLBDMZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H17N3O3S/c28-31(29,30)23-8-4-2-6-19(23)12-9-17-10-14-20(15-11-17)27-25-22-16-13-18-5-1-3-7-21(18)24(22)26-27/h1-16H,(H,28,29,30)/b12-9+.
What are the key properties of 2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid?
2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid has a molecular weight of 427.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 102019172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).