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

C24H16N3NaO3S — CID 58693529

IUPACsodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=Cc1ccccc1.[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
InChIKeyPCNRQYHSJVEIGH-UHFFFAOYSA-M
MW449.47 g/mol
LogP1.65
Rot. Bonds4

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

sodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate (PubChem CID 58693529) 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-(2-phenylethenyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate
PubChem CID58693529
Molecular FormulaC24H16N3NaO3S
Molecular Weight449.47 g/mol
Exact Mass449.08
IUPAC Namesodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=Cc1ccccc1.[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
InChIKeyPCNRQYHSJVEIGH-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate?
The IUPAC name of sodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate (CID 58693529) is sodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate.
What is the SMILES notation for sodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate?
The canonical SMILES for sodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate is O=S(=O)([O-])c1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=Cc1ccccc1.[Na+].
What is the InChIKey of sodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate?
The InChIKey is PCNRQYHSJVEIGH-UHFFFAOYSA-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.
What are the key properties of sodium 5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonate?
sodium 5-benzo[e]benzotriazol-2-yl-2-(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-(2-phenylethenyl)benzenesulfonate is sourced from PubChem (CID 58693529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).