About sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 135564885) has the molecular formula C23H19N4NaO7S2
and a molecular weight of 550.55 g/mol. Its IUPAC name is sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.
Molecular Properties
| Compound Name | sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate |
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| PubChem CID | 135564885 |
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| Molecular Formula | C23H19N4NaO7S2 |
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| Molecular Weight | 550.55 g/mol |
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| Exact Mass | 550.06 |
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| IUPAC Name | sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3c(C)[nH]n(-c4ccc(S(=O)(=O)[O-])cc4)c3=O)cc2)cc1.[Na+] |
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| InChI | InChI=1S/C23H20N4O7S2.Na/c1-15-3-11-21(12-4-15)36(32,33)34-19-9-5-17(6-10-19)24-25-22-16(2)26-27(23(22)28)18-7-13-20(14-8-18)35(29,30)31;/h3-14,26H,1-2H3,(H,29,30,31);/q;+1/p-1/b25-24+; |
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| InChIKey | QZDJOVBYLCCCBJ-QREUMGABSA-M |
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| XLogP | 0.87 |
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| TPSA | 163.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.55 |
| LogP ≤ 5 | 0.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The IUPAC name of sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 135564885) is sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.
What is the SMILES notation for sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The canonical SMILES for sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3c(C)[nH]n(-c4ccc(S(=O)(=O)[O-])cc4)c3=O)cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The InChIKey is QZDJOVBYLCCCBJ-QREUMGABSA-M. The full InChI is InChI=1S/C23H20N4O7S2.Na/c1-15-3-11-21(12-4-15)36(32,33)34-19-9-5-17(6-10-19)24-25-22-16(2)26-27(23(22)28)18-7-13-20(14-8-18)35(29,30)31;/h3-14,26H,1-2H3,(H,29,30,31);/q;+1/p-1/b25-24+;.
What are the key properties of sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 550.55 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 135564885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).