About 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (PubChem CID 143586510) has the molecular formula C27H23N5O6S
and a molecular weight of 545.58 g/mol. Its IUPAC name is 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.
Molecular Properties
| Compound Name | 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid |
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| PubChem CID | 143586510 |
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| Molecular Formula | C27H23N5O6S |
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| Molecular Weight | 545.58 g/mol |
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| Exact Mass | 545.14 |
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| IUPAC Name | 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid |
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| SMILES | COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)c1ccc(/N=N/c2ccc(O)cc2C)cc1 |
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| InChI | InChI=1S/C27H23N5O6S/c1-17-14-22(33)11-13-24(17)32-29-19-8-6-18(7-9-19)27(34)28-25-12-10-21(16-26(25)38-2)31-30-20-4-3-5-23(15-20)39(35,36)37/h3-16,33H,1-2H3,(H,28,34)(H,35,36,37)/b31-30+,32-29+ |
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| InChIKey | IFDDXVGVNLCYGD-JUVFNHDTSA-N |
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| XLogP | 7.04 |
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| TPSA | 162.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.58 |
| LogP ≤ 5 | 7.04 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (CID 143586510) is 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)c1ccc(/N=N/c2ccc(O)cc2C)cc1.
What is the InChIKey of 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The InChIKey is IFDDXVGVNLCYGD-JUVFNHDTSA-N. The full InChI is InChI=1S/C27H23N5O6S/c1-17-14-22(33)11-13-24(17)32-29-19-8-6-18(7-9-19)27(34)28-25-12-10-21(16-26(25)38-2)31-30-20-4-3-5-23(15-20)39(35,36)37/h3-16,33H,1-2H3,(H,28,34)(H,35,36,37)/b31-30+,32-29+.
What are the key properties of 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 545.58 g/mol, XLogP of 7.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 143586510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).