bis(2-phosphonatobenzenesulfonic acid);zirconium(4+)

C12H10O12P2S2Zr — CID 87640999

IUPACbis(2-phosphonatobenzenesulfonic acid);zirconium(4+)
SMILESO=P([O-])([O-])c1ccccc1S(=O)(=O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.[Zr+4]
InChIInChI=1S/2C6H7O6PS.Zr/c2*7-13(8,9)5-3-1-2-4-6(5)14(10,11)12;/h2*1-4H,(H2,7,8,9)(H,10,11,12);/q;;+4/p-4
InChIKeyOEIFNMUHFNFCLX-UHFFFAOYSA-J
MW563.51 g/mol
LogP-3.06
Rot. Bonds4

About bis(2-phosphonatobenzenesulfonic acid);zirconium(4+)

bis(2-phosphonatobenzenesulfonic acid);zirconium(4+) (PubChem CID 87640999) has the molecular formula C12H10O12P2S2Zr and a molecular weight of 563.51 g/mol. Its IUPAC name is bis(2-phosphonatobenzenesulfonic acid);zirconium(4+).

Molecular Properties

Compound Namebis(2-phosphonatobenzenesulfonic acid);zirconium(4+)
PubChem CID87640999
Molecular FormulaC12H10O12P2S2Zr
Molecular Weight563.51 g/mol
Exact Mass561.81
IUPAC Namebis(2-phosphonatobenzenesulfonic acid);zirconium(4+)
SMILESO=P([O-])([O-])c1ccccc1S(=O)(=O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.[Zr+4]
InChIInChI=1S/2C6H7O6PS.Zr/c2*7-13(8,9)5-3-1-2-4-6(5)14(10,11)12;/h2*1-4H,(H2,7,8,9)(H,10,11,12);/q;;+4/p-4
InChIKeyOEIFNMUHFNFCLX-UHFFFAOYSA-J
XLogP-3.06
TPSA235.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.51
LogP ≤ 5-3.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 bis(2-phosphonatobenzenesulfonic acid);zirconium(4+)?
The IUPAC name of bis(2-phosphonatobenzenesulfonic acid);zirconium(4+) (CID 87640999) is bis(2-phosphonatobenzenesulfonic acid);zirconium(4+).
What is the SMILES notation for bis(2-phosphonatobenzenesulfonic acid);zirconium(4+)?
The canonical SMILES for bis(2-phosphonatobenzenesulfonic acid);zirconium(4+) is O=P([O-])([O-])c1ccccc1S(=O)(=O)O.O=P([O-])([O-])c1ccccc1S(=O)(=O)O.[Zr+4].
What is the InChIKey of bis(2-phosphonatobenzenesulfonic acid);zirconium(4+)?
The InChIKey is OEIFNMUHFNFCLX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H7O6PS.Zr/c2*7-13(8,9)5-3-1-2-4-6(5)14(10,11)12;/h2*1-4H,(H2,7,8,9)(H,10,11,12);/q;;+4/p-4.
What are the key properties of bis(2-phosphonatobenzenesulfonic acid);zirconium(4+)?
bis(2-phosphonatobenzenesulfonic acid);zirconium(4+) has a molecular weight of 563.51 g/mol, XLogP of -3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phosphonatobenzenesulfonic acid);zirconium(4+) is sourced from PubChem (CID 87640999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).