dicalcium;phosphonato phosphate;hydrate

H2Ca2O8P2 — CID 71310522

IUPACdicalcium;phosphonato phosphate;hydrate
SMILESO.O=P([O-])([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.H4O7P2.H2O/c;;1-8(2,3)7-9(4,5)6;/h;;(H2,1,2,3)(H2,4,5,6);1H2/q2*+2;;/p-4
InChIKeyJWETXQZDTWPZNK-UHFFFAOYSA-J
MW272.11 g/mol
LogP-4.93
Rot. Bonds2

About dicalcium;phosphonato phosphate;hydrate

dicalcium;phosphonato phosphate;hydrate (PubChem CID 71310522) has the molecular formula H2Ca2O8P2 and a molecular weight of 272.11 g/mol. Its IUPAC name is dicalcium;phosphonato phosphate;hydrate.

Molecular Properties

Compound Namedicalcium;phosphonato phosphate;hydrate
PubChem CID71310522
Molecular FormulaH2Ca2O8P2
Molecular Weight272.11 g/mol
Exact Mass271.85
IUPAC Namedicalcium;phosphonato phosphate;hydrate
SMILESO.O=P([O-])([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.H4O7P2.H2O/c;;1-8(2,3)7-9(4,5)6;/h;;(H2,1,2,3)(H2,4,5,6);1H2/q2*+2;;/p-4
InChIKeyJWETXQZDTWPZNK-UHFFFAOYSA-J
XLogP-4.93
TPSA167.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 5-4.93
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;hydrate?
The IUPAC name of dicalcium;phosphonato phosphate;hydrate (CID 71310522) is dicalcium;phosphonato phosphate;hydrate.
What is the SMILES notation for dicalcium;phosphonato phosphate;hydrate?
The canonical SMILES for dicalcium;phosphonato phosphate;hydrate is O.O=P([O-])([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;phosphonato phosphate;hydrate?
The InChIKey is JWETXQZDTWPZNK-UHFFFAOYSA-J. The full InChI is InChI=1S/2Ca.H4O7P2.H2O/c;;1-8(2,3)7-9(4,5)6;/h;;(H2,1,2,3)(H2,4,5,6);1H2/q2*+2;;/p-4.
What are the key properties of dicalcium;phosphonato phosphate;hydrate?
dicalcium;phosphonato phosphate;hydrate has a molecular weight of 272.11 g/mol, XLogP of -4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;phosphonato phosphate;hydrate is sourced from PubChem (CID 71310522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).