About 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 89359980) has the molecular formula C25H18N7O8S2+
and a molecular weight of 608.59 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
Molecular Properties
| Compound Name | 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid |
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| PubChem CID | 89359980 |
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| Molecular Formula | C25H18N7O8S2+ |
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| Molecular Weight | 608.59 g/mol |
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| Exact Mass | 608.07 |
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| IUPAC Name | 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid |
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| SMILES | O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)cc1 |
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| InChI | InChI=1S/C25H17N7O8S2/c33-32(34)21-11-9-20(10-12-21)30-28-25(17-4-2-1-3-5-17)29-31(30)23-15-8-19(16-24(23)42(38,39)40)27-26-18-6-13-22(14-7-18)41(35,36)37/h1-16H,(H-,35,36,37,38,39,40)/p+1/b27-26+ |
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| InChIKey | DSZSGWVBUYCRIT-CYYJNZCTSA-O |
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| XLogP | 4.03 |
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| TPSA | 211.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.59 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 89359980) is 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is DSZSGWVBUYCRIT-CYYJNZCTSA-O. The full InChI is InChI=1S/C25H17N7O8S2/c33-32(34)21-11-9-20(10-12-21)30-28-25(17-4-2-1-3-5-17)29-31(30)23-15-8-19(16-24(23)42(38,39)40)27-26-18-6-13-22(14-7-18)41(35,36)37/h1-16H,(H-,35,36,37,38,39,40)/p+1/b27-26+.
What are the key properties of 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 608.59 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89359980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).