dicalcium;phosphonato phosphate

Ca2O7P2 — CID 24632

IUPACdicalcium;phosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
InChIKeyJUNWLZAGQLJVLR-UHFFFAOYSA-J
MW254.10 g/mol
LogP-4.10
Rot. Bonds2

About dicalcium;phosphonato phosphate

dicalcium;phosphonato phosphate (PubChem CID 24632) has the molecular formula Ca2O7P2 and a molecular weight of 254.10 g/mol. Its IUPAC name is dicalcium;phosphonato phosphate.

Molecular Properties

Compound Namedicalcium;phosphonato phosphate
PubChem CID24632
Molecular FormulaCa2O7P2
Molecular Weight254.10 g/mol
Exact Mass253.84
IUPAC Namedicalcium;phosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
InChIKeyJUNWLZAGQLJVLR-UHFFFAOYSA-J
XLogP-4.10
TPSA135.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.10
LogP ≤ 5-4.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicalcium;phosphonato phosphate?
The IUPAC name of dicalcium;phosphonato phosphate (CID 24632) is dicalcium;phosphonato phosphate.
What is the SMILES notation for dicalcium;phosphonato phosphate?
The canonical SMILES for dicalcium;phosphonato phosphate is O=P([O-])([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;phosphonato phosphate?
The InChIKey is JUNWLZAGQLJVLR-UHFFFAOYSA-J. The full InChI is InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4.
What are the key properties of dicalcium;phosphonato phosphate?
dicalcium;phosphonato phosphate has a molecular weight of 254.10 g/mol, XLogP of -4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;phosphonato phosphate is sourced from PubChem (CID 24632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).