About trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide
trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide (PubChem CID 159852601) has the molecular formula C14H7Na3O9S3
and a molecular weight of 484.37 g/mol. Its IUPAC name is trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide.
Molecular Properties
| Compound Name | trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide |
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| PubChem CID | 159852601 |
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| Molecular Formula | C14H7Na3O9S3 |
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| Molecular Weight | 484.37 g/mol |
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| Exact Mass | 483.89 |
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| IUPAC Name | trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide |
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| SMILES | O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc3cc[c-]cc3cc2c1.O=S(=O)=O.[Na+].[Na+].[Na+] |
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| InChI | InChI=1S/C14H9O6S2.3Na.O3S/c15-21(16,17)12-6-11-5-9-3-1-2-4-10(9)7-13(11)14(8-12)22(18,19)20;;;;1-4(2)3/h2-8H,(H,15,16,17)(H,18,19,20);;;;/q-1;3*+1;/p-2 |
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| InChIKey | KXTZKMISLOFZAS-UHFFFAOYSA-L |
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| XLogP | -8.39 |
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| TPSA | 165.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.37 |
| LogP ≤ 5 | -8.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide?
The IUPAC name of trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide (CID 159852601) is trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide.
What is the SMILES notation for trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide?
The canonical SMILES for trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc3cc[c-]cc3cc2c1.O=S(=O)=O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide?
The InChIKey is KXTZKMISLOFZAS-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H9O6S2.3Na.O3S/c15-21(16,17)12-6-11-5-9-3-1-2-4-10(9)7-13(11)14(8-12)22(18,19)20;;;;1-4(2)3/h2-8H,(H,15,16,17)(H,18,19,20);;;;/q-1;3*+1;/p-2.
What are the key properties of trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide?
trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide has a molecular weight of 484.37 g/mol, XLogP of -8.39, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide is sourced from PubChem (CID 159852601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).