calcium;dihydrogen phosphate;hydroxide;hydrate

H5CaO6P — CID 173185806

IUPACcalcium;dihydrogen phosphate;hydroxide;hydrate
SMILESO.O=P([O-])(O)O.[Ca+2].[OH-]
InChIInChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2
InChIKeyXAAHAAMILDNBPS-UHFFFAOYSA-L
MW172.09 g/mol
LogP-2.94
Rot. Bonds

About calcium;dihydrogen phosphate;hydroxide;hydrate

calcium;dihydrogen phosphate;hydroxide;hydrate (PubChem CID 173185806) has the molecular formula H5CaO6P and a molecular weight of 172.09 g/mol. Its IUPAC name is calcium;dihydrogen phosphate;hydroxide;hydrate.

Molecular Properties

Compound Namecalcium;dihydrogen phosphate;hydroxide;hydrate
PubChem CID173185806
Molecular FormulaH5CaO6P
Molecular Weight172.09 g/mol
Exact Mass171.94
IUPAC Namecalcium;dihydrogen phosphate;hydroxide;hydrate
SMILESO.O=P([O-])(O)O.[Ca+2].[OH-]
InChIInChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2
InChIKeyXAAHAAMILDNBPS-UHFFFAOYSA-L
XLogP-2.94
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.09
LogP ≤ 5-2.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;dihydrogen phosphate;hydroxide;hydrate?
The IUPAC name of calcium;dihydrogen phosphate;hydroxide;hydrate (CID 173185806) is calcium;dihydrogen phosphate;hydroxide;hydrate.
What is the SMILES notation for calcium;dihydrogen phosphate;hydroxide;hydrate?
The canonical SMILES for calcium;dihydrogen phosphate;hydroxide;hydrate is O.O=P([O-])(O)O.[Ca+2].[OH-].
What is the InChIKey of calcium;dihydrogen phosphate;hydroxide;hydrate?
The InChIKey is XAAHAAMILDNBPS-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2.
What are the key properties of calcium;dihydrogen phosphate;hydroxide;hydrate?
calcium;dihydrogen phosphate;hydroxide;hydrate has a molecular weight of 172.09 g/mol, XLogP of -2.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dihydrogen phosphate;hydroxide;hydrate is sourced from PubChem (CID 173185806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).