tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+))

C24H28O40P8S4Zr3 — CID 173195699

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+))
• PubChem CID: 173195699
• Molecular Formula: C24H28O40P8S4Zr3
• Molecular Weight: 1606.18 g/mol
• Exact Mass: 1601.41
• IUPAC Name: tetrakis(dihydrogen phosphate);tetrakis(2-phosphonatobenzenesulfonic acid);tris(zirconium(4+))
• 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]
• 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
• InChIKey: KAWPEOKGYVQJRO-UHFFFAOYSA-B
• XLogP: -12.36
• TPSA: 792.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

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'}

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).