sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate

C24H16N3NaO3S — CID 23669139

IUPACsodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cc(-n2nc3ccc4ccccc4c3n2)ccc1/C=C/c1ccccc1.[Na+]
InChIInChI=1S/C24H17N3O3S.Na/c28-31(29,30)23-16-20(14-12-19(23)11-10-17-6-2-1-3-7-17)27-25-22-15-13-18-8-4-5-9-21(18)24(22)26-27;/h1-16H,(H,28,29,30);/q;+1/p-1/b11-10+;
InChIKeyPCNRQYHSJVEIGH-ASTDGNLGSA-M
MW449.47 g/mol
LogP1.65
Rot. Bonds4

About sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate

sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate (PubChem CID 23669139) has the molecular formula C24H16N3NaO3S and a molecular weight of 449.47 g/mol. Its IUPAC name is sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate
PubChem CID23669139
Molecular FormulaC24H16N3NaO3S
Molecular Weight449.47 g/mol
Exact Mass449.08
IUPAC Namesodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cc(-n2nc3ccc4ccccc4c3n2)ccc1/C=C/c1ccccc1.[Na+]
InChIInChI=1S/C24H17N3O3S.Na/c28-31(29,30)23-16-20(14-12-19(23)11-10-17-6-2-1-3-7-17)27-25-22-15-13-18-8-4-5-9-21(18)24(22)26-27;/h1-16H,(H,28,29,30);/q;+1/p-1/b11-10+;
InChIKeyPCNRQYHSJVEIGH-ASTDGNLGSA-M
XLogP1.65
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]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 sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate?
The IUPAC name of sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate (CID 23669139) is sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate.
What is the SMILES notation for sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate?
The canonical SMILES for sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate is O=S(=O)([O-])c1cc(-n2nc3ccc4ccccc4c3n2)ccc1/C=C/c1ccccc1.[Na+].
What is the InChIKey of sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate?
The InChIKey is PCNRQYHSJVEIGH-ASTDGNLGSA-M. The full InChI is InChI=1S/C24H17N3O3S.Na/c28-31(29,30)23-16-20(14-12-19(23)11-10-17-6-2-1-3-7-17)27-25-22-15-13-18-8-4-5-9-21(18)24(22)26-27;/h1-16H,(H,28,29,30);/q;+1/p-1/b11-10+;.
What are the key properties of sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate?
sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate has a molecular weight of 449.47 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-benzo[e]benzotriazol-2-yl-2-[(E)-2-phenylethenyl]benzenesulfonate is sourced from PubChem (CID 23669139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).