About 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid
3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid (PubChem CID 58711261) has the molecular formula C26H18O12S3
and a molecular weight of 618.62 g/mol. Its IUPAC name is 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid.
Molecular Properties
| Compound Name | 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid |
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| PubChem CID | 58711261 |
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| Molecular Formula | C26H18O12S3 |
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| Molecular Weight | 618.62 g/mol |
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| Exact Mass | 618.00 |
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| IUPAC Name | 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid |
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| SMILES | O=C(c1cccc(SOOO)c1)c1cc(S(=O)(=O)c2ccc(O)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)ccc1O |
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| InChI | InChI=1S/C26H18O12S3/c27-23-9-7-18(13-21(23)25(29)15-3-1-5-17(11-15)39-38-37-31)40(32,33)19-8-10-24(28)22(14-19)26(30)16-4-2-6-20(12-16)41(34,35)36/h1-14,27-28,31H,(H,34,35,36) |
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| InChIKey | HVNRWIGCJCVVPQ-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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| TPSA | 201.80 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.62 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid?
The IUPAC name of 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid (CID 58711261) is 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid?
The canonical SMILES for 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid is O=C(c1cccc(SOOO)c1)c1cc(S(=O)(=O)c2ccc(O)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)ccc1O.
What is the InChIKey of 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid?
The InChIKey is HVNRWIGCJCVVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O12S3/c27-23-9-7-18(13-21(23)25(29)15-3-1-5-17(11-15)39-38-37-31)40(32,33)19-8-10-24(28)22(14-19)26(30)16-4-2-6-20(12-16)41(34,35)36/h1-14,27-28,31H,(H,34,35,36).
What are the key properties of 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid?
3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid has a molecular weight of 618.62 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid is sourced from PubChem (CID 58711261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).