About tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)
tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate) (PubChem CID 139646050) has the molecular formula C57H72K3O18P3S3
and a molecular weight of 1351.60 g/mol. Its IUPAC name is tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate).
Molecular Properties
| Compound Name | tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate) |
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| PubChem CID | 139646050 |
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| Molecular Formula | C57H72K3O18P3S3 |
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| Molecular Weight | 1351.60 g/mol |
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| Exact Mass | 1350.20 |
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| IUPAC Name | tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate) |
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| SMILES | C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1ccc2ccccc2c1.C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1ccc2ccccc2c1.C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1ccc2ccccc2c1.[K+].[K+].[K+] |
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| InChI | InChI=1S/3C19H25O6PS.3K/c3*1-15(6-2-5-9-19(26(20,21)22)27(23,24)25)10-11-16-12-13-17-7-3-4-8-18(17)14-16;;;/h3*3-4,6-8,12-14,19H,2,5,9-11H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;;;3*+1/p-3/b3*15-6+;;; |
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| InChIKey | HYAOBSIUECZJQJ-OQKZPQKRSA-K |
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| XLogP | 2.83 |
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| TPSA | 344.19 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 84 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1351.60 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)?
The IUPAC name of tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate) (CID 139646050) is tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate).
What is the SMILES notation for tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)?
The canonical SMILES for tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate) is C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1ccc2ccccc2c1.C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1ccc2ccccc2c1.C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1ccc2ccccc2c1.[K+].[K+].[K+].
What is the InChIKey of tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)?
The InChIKey is HYAOBSIUECZJQJ-OQKZPQKRSA-K. The full InChI is InChI=1S/3C19H25O6PS.3K/c3*1-15(6-2-5-9-19(26(20,21)22)27(23,24)25)10-11-16-12-13-17-7-3-4-8-18(17)14-16;;;/h3*3-4,6-8,12-14,19H,2,5,9-11H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;;;3*+1/p-3/b3*15-6+;;;.
What are the key properties of tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)?
tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate) has a molecular weight of 1351.60 g/mol, XLogP of 2.83, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate) is sourced from PubChem (CID 139646050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).