calcium;bis(dihydrogen phosphate);hydrate

H6CaO9P2 — CID 10198893

IUPACcalcium;bis(dihydrogen phosphate);hydrate
SMILESO.O=P([O-])(O)O.O=P([O-])(O)O.[Ca+2]
InChIInChI=1S/Ca.2H3O4P.H2O/c;2*1-5(2,3)4;/h;2*(H3,1,2,3,4);1H2/q+2;;;/p-2
InChIKeyZBZJARSYCHAEND-UHFFFAOYSA-L
MW252.06 g/mol
LogP-4.33
Rot. Bonds

About calcium;bis(dihydrogen phosphate);hydrate

calcium;bis(dihydrogen phosphate);hydrate (PubChem CID 10198893) has the molecular formula H6CaO9P2 and a molecular weight of 252.06 g/mol. Its IUPAC name is calcium;bis(dihydrogen phosphate);hydrate.

Molecular Properties

Compound Namecalcium;bis(dihydrogen phosphate);hydrate
PubChem CID10198893
Molecular FormulaH6CaO9P2
Molecular Weight252.06 g/mol
Exact Mass251.91
IUPAC Namecalcium;bis(dihydrogen phosphate);hydrate
SMILESO.O=P([O-])(O)O.O=P([O-])(O)O.[Ca+2]
InChIInChI=1S/Ca.2H3O4P.H2O/c;2*1-5(2,3)4;/h;2*(H3,1,2,3,4);1H2/q+2;;;/p-2
InChIKeyZBZJARSYCHAEND-UHFFFAOYSA-L
XLogP-4.33
TPSA192.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 5-4.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(dihydrogen phosphate);hydrate?
The IUPAC name of calcium;bis(dihydrogen phosphate);hydrate (CID 10198893) is calcium;bis(dihydrogen phosphate);hydrate.
What is the SMILES notation for calcium;bis(dihydrogen phosphate);hydrate?
The canonical SMILES for calcium;bis(dihydrogen phosphate);hydrate is O.O=P([O-])(O)O.O=P([O-])(O)O.[Ca+2].
What is the InChIKey of calcium;bis(dihydrogen phosphate);hydrate?
The InChIKey is ZBZJARSYCHAEND-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.2H3O4P.H2O/c;2*1-5(2,3)4;/h;2*(H3,1,2,3,4);1H2/q+2;;;/p-2.
What are the key properties of calcium;bis(dihydrogen phosphate);hydrate?
calcium;bis(dihydrogen phosphate);hydrate has a molecular weight of 252.06 g/mol, XLogP of -4.33, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(dihydrogen phosphate);hydrate is sourced from PubChem (CID 10198893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).