About 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid
4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid (PubChem CID 3056304) has the molecular formula C38H26N2O10S2
and a molecular weight of 734.76 g/mol. Its IUPAC name is 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid.
Molecular Properties
| Compound Name | 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid |
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| PubChem CID | 3056304 |
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| Molecular Formula | C38H26N2O10S2 |
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| Molecular Weight | 734.76 g/mol |
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| Exact Mass | 734.10 |
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| IUPAC Name | 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid |
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| SMILES | O=C1c2ccccc2C(=O)c2c(Nc3ccc(Oc4ccc(S(=O)(=O)O)cc4)cc3)ccc(Nc3ccc(Oc4ccc(S(=O)(=O)O)cc4)cc3)c21 |
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| InChI | InChI=1S/C38H26N2O10S2/c41-37-31-3-1-2-4-32(31)38(42)36-34(40-24-7-11-26(12-8-24)50-28-15-19-30(20-16-28)52(46,47)48)22-21-33(35(36)37)39-23-5-9-25(10-6-23)49-27-13-17-29(18-14-27)51(43,44)45/h1-22,39-40H,(H,43,44,45)(H,46,47,48) |
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| InChIKey | UOEKODPRJZFGEV-UHFFFAOYSA-N |
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| XLogP | 8.03 |
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| TPSA | 185.40 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 734.76 |
| LogP ≤ 5 | 8.03 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', '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-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid?
The IUPAC name of 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid (CID 3056304) is 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid?
The canonical SMILES for 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid is O=C1c2ccccc2C(=O)c2c(Nc3ccc(Oc4ccc(S(=O)(=O)O)cc4)cc3)ccc(Nc3ccc(Oc4ccc(S(=O)(=O)O)cc4)cc3)c21.
What is the InChIKey of 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid?
The InChIKey is UOEKODPRJZFGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O10S2/c41-37-31-3-1-2-4-32(31)38(42)36-34(40-24-7-11-26(12-8-24)50-28-15-19-30(20-16-28)52(46,47)48)22-21-33(35(36)37)39-23-5-9-25(10-6-23)49-27-13-17-29(18-14-27)51(43,44)45/h1-22,39-40H,(H,43,44,45)(H,46,47,48).
What are the key properties of 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid?
4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid has a molecular weight of 734.76 g/mol, XLogP of 8.03, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[9,10-dioxo-4-[4-(4-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid is sourced from PubChem (CID 3056304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).