disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate

C24H15N3Na2O6S2 — CID 6436331

IUPACdisodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate
SMILESO=S(=O)([O-])c1ccc(/C=C/c2ccccc2)c(-n2nc3ccc4cc(S(=O)(=O)[O-])ccc4c3n2)c1.[Na+].[Na+]
InChIInChI=1S/C24H17N3O6S2.2Na/c28-34(29,30)19-11-12-21-18(14-19)9-13-22-24(21)26-27(25-22)23-15-20(35(31,32)33)10-8-17(23)7-6-16-4-2-1-3-5-16;;/h1-15H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b7-6+;;
InChIKeyIZUWKENYTRTPMA-KMXZHCNGSA-L
MW551.51 g/mol
LogP-2.44
Rot. Bonds5

About disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate

disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate (PubChem CID 6436331) has the molecular formula C24H15N3Na2O6S2 and a molecular weight of 551.51 g/mol. Its IUPAC name is disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate.

Molecular Properties

Compound Namedisodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate
PubChem CID6436331
Molecular FormulaC24H15N3Na2O6S2
Molecular Weight551.51 g/mol
Exact Mass551.02
IUPAC Namedisodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate
SMILESO=S(=O)([O-])c1ccc(/C=C/c2ccccc2)c(-n2nc3ccc4cc(S(=O)(=O)[O-])ccc4c3n2)c1.[Na+].[Na+]
InChIInChI=1S/C24H17N3O6S2.2Na/c28-34(29,30)19-11-12-21-18(14-19)9-13-22-24(21)26-27(25-22)23-15-20(35(31,32)33)10-8-17(23)7-6-16-4-2-1-3-5-16;;/h1-15H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b7-6+;;
InChIKeyIZUWKENYTRTPMA-KMXZHCNGSA-L
XLogP-2.44
TPSA145.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.51
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?
The IUPAC name of disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate (CID 6436331) is disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate.
What is the SMILES notation for disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?
The canonical SMILES for disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate is O=S(=O)([O-])c1ccc(/C=C/c2ccccc2)c(-n2nc3ccc4cc(S(=O)(=O)[O-])ccc4c3n2)c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?
The InChIKey is IZUWKENYTRTPMA-KMXZHCNGSA-L. The full InChI is InChI=1S/C24H17N3O6S2.2Na/c28-34(29,30)19-11-12-21-18(14-19)9-13-22-24(21)26-27(25-22)23-15-20(35(31,32)33)10-8-17(23)7-6-16-4-2-1-3-5-16;;/h1-15H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b7-6+;;.
What are the key properties of disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?
disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate has a molecular weight of 551.51 g/mol, XLogP of -2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate is sourced from PubChem (CID 6436331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).