About tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+))
tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+)) (PubChem CID 173195699) has the molecular formula C24H28O40P8S4Zr3
and a molecular weight of 1606.18 g/mol. Its IUPAC name is tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+)).
Molecular Properties
| Compound Name | tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+)) |
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| PubChem CID | 173195699 |
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| Molecular Formula | C24H28O40P8S4Zr3 |
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| Molecular Weight | 1606.18 g/mol |
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| Exact Mass | 1601.41 |
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| IUPAC Name | tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+)) |
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| SMILES | O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.[Zr+4].[Zr+4].[Zr+4] |
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| InChI | InChI=1S/4C6H7O6PS.4H3O4P.3Zr/c4*7-13(8,9)5-3-1-2-4-6(5)14(10,11)12;4*1-5(2,3)4;;;/h4*1-4H,(H2,7,8,9)(H,10,11,12);4*(H3,1,2,3,4);;;/q;;;;;;;;3*+4/p-12 |
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| InChIKey | KAWPEOKGYVQJRO-UHFFFAOYSA-B |
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| XLogP | -12.36 |
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| TPSA | 792.60 Ų |
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| H-Bond Donors | 12 |
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| H-Bond Acceptors | 28 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 79 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1606.18 |
| LogP ≤ 5 | -12.36 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'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 tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+))?
The IUPAC name of tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+)) (CID 173195699) is tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+)).
What is the SMILES notation for tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+))?
The canonical SMILES for tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+)) is O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.[Zr+4].[Zr+4].[Zr+4].
What is the InChIKey of tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+))?
The InChIKey is KAWPEOKGYVQJRO-UHFFFAOYSA-B. The full InChI is InChI=1S/4C6H7O6PS.4H3O4P.3Zr/c4*7-13(8,9)5-3-1-2-4-6(5)14(10,11)12;4*1-5(2,3)4;;;/h4*1-4H,(H2,7,8,9)(H,10,11,12);4*(H3,1,2,3,4);;;/q;;;;;;;;3*+4/p-12.
What are the key properties of tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+))?
tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+)) has a molecular weight of 1606.18 g/mol, XLogP of -12.36, 8 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+)) is sourced from PubChem (CID 173195699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).