About 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid (PubChem CID 92953866) has the molecular formula C23H24N4O6S
and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid.
Molecular Properties
| Compound Name | 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid |
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| PubChem CID | 92953866 |
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| Molecular Formula | C23H24N4O6S |
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| Molecular Weight | 484.53 g/mol |
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| Exact Mass | 484.14 |
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| IUPAC Name | 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid |
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| SMILES | COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=N/c1ccc(OC[C@@H](C)O)cc1 |
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| InChI | InChI=1S/C23H24N4O6S/c1-15-12-22(27-25-17-4-8-19(9-5-17)33-14-16(2)28)23(32-3)13-21(15)26-24-18-6-10-20(11-7-18)34(29,30)31/h4-13,16,28H,14H2,1-3H3,(H,29,30,31)/b26-24+,27-25+/t16-/m1/s1 |
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| InChIKey | BDLKFKSMAZMXGH-LFCJIFMFSA-N |
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| XLogP | 5.84 |
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| TPSA | 142.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.53 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 2 |
| 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 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid (CID 92953866) is 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=N/c1ccc(OC[C@@H](C)O)cc1.
What is the InChIKey of 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid?
The InChIKey is BDLKFKSMAZMXGH-LFCJIFMFSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-15-12-22(27-25-17-4-8-19(9-5-17)33-14-16(2)28)23(32-3)13-21(15)26-24-18-6-10-20(11-7-18)34(29,30)31/h4-13,16,28H,14H2,1-3H3,(H,29,30,31)/b26-24+,27-25+/t16-/m1/s1.
What are the key properties of 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid?
4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 484.53 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 92953866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).