About trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate
trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate (PubChem CID 6447350) has the molecular formula C24H13ClN3Na3O9S3
and a molecular weight of 688.00 g/mol. Its IUPAC name is trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate.
Molecular Properties
| Compound Name | trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate |
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| PubChem CID | 6447350 |
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| Molecular Formula | C24H13ClN3Na3O9S3 |
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| Molecular Weight | 688.00 g/mol |
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| Exact Mass | 686.92 |
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| IUPAC Name | trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate |
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| SMILES | O=S(=O)([O-])c1cc(Cl)ccc1/C=C/c1ccc(-n2nc3ccc4c(S(=O)(=O)[O-])cccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+] |
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| InChI | InChI=1S/C24H16ClN3O9S3.3Na/c25-16-8-6-14(22(12-16)39(32,33)34)4-5-15-7-9-17(13-23(15)40(35,36)37)28-26-20-11-10-18-19(24(20)27-28)2-1-3-21(18)38(29,30)31;;;/h1-13H,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b5-4+;;; |
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| InChIKey | ANMKIBAWPBJIGN-WVFFXBQBSA-K |
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| XLogP | -5.88 |
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| TPSA | 202.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 688.00 |
| LogP ≤ 5 | -5.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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 trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate?
The IUPAC name of trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate (CID 6447350) is trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate.
What is the SMILES notation for trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate?
The canonical SMILES for trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate is O=S(=O)([O-])c1cc(Cl)ccc1/C=C/c1ccc(-n2nc3ccc4c(S(=O)(=O)[O-])cccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate?
The InChIKey is ANMKIBAWPBJIGN-WVFFXBQBSA-K. The full InChI is InChI=1S/C24H16ClN3O9S3.3Na/c25-16-8-6-14(22(12-16)39(32,33)34)4-5-15-7-9-17(13-23(15)40(35,36)37)28-26-20-11-10-18-19(24(20)27-28)2-1-3-21(18)38(29,30)31;;;/h1-13H,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b5-4+;;;.
What are the key properties of trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate?
trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate has a molecular weight of 688.00 g/mol, XLogP of -5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate is sourced from PubChem (CID 6447350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).