calcium;phosphoric acid;hydrate

H8CaO9P2+2 — CID 170923527

IUPACcalcium;phosphoric acid;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;;;
InChIKeyZBZJARSYCHAEND-UHFFFAOYSA-N
MW254.08 g/mol
LogP-3.06
Rot. Bonds

About calcium;phosphoric acid;hydrate

calcium;phosphoric acid;hydrate (PubChem CID 170923527) has the molecular formula H8CaO9P2+2 and a molecular weight of 254.08 g/mol. Its IUPAC name is calcium;phosphoric acid;hydrate.

Molecular Properties

Compound Namecalcium;phosphoric acid;hydrate
PubChem CID170923527
Molecular FormulaH8CaO9P2+2
Molecular Weight254.08 g/mol
Exact Mass253.93
IUPAC Namecalcium;phosphoric acid;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;;;
InChIKeyZBZJARSYCHAEND-UHFFFAOYSA-N
XLogP-3.06
TPSA187.02 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.08
LogP ≤ 5-3.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phosphoric acid;hydrate
CID 22023151
phosphoric acid;hexahydrate
CID 158346288
phosphoric acid;trihydrate
CID 18988970
phosphoric acid;octahydrate
CID 173160172
calcium;hydride;phosphoric acid;hydrate;hydrochloride
CID 174378394
calcium;alumane;hydride;phosphoric acid;hydrate
CID 173289470
neodymium;phosphoric acid;hydrate
CID 156593884
phosphoric acid;titanium;hydrate
CID 173357749
molybdenum;phosphoric acid;zirconium
CID 173324853
copper;phosphoric acid;hydrate
CID 516939
dicalcium;hydron;phosphoric acid
CID 173008469
undecacalcium;hydride;phosphoric acid
CID 173326872

Frequently Asked Questions

What is the IUPAC name of calcium;phosphoric acid;hydrate?
The IUPAC name of calcium;phosphoric acid;hydrate (CID 170923527) is calcium;phosphoric acid;hydrate.
What is the SMILES notation for calcium;phosphoric acid;hydrate?
The canonical SMILES for calcium;phosphoric acid;hydrate is O.O=P(O)(O)O.O=P(O)(O)O.[Ca+2].
What is the InChIKey of calcium;phosphoric acid;hydrate?
The InChIKey is ZBZJARSYCHAEND-UHFFFAOYSA-N. 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;;;.
What are the key properties of calcium;phosphoric acid;hydrate?
calcium;phosphoric acid;hydrate has a molecular weight of 254.08 g/mol, XLogP of -3.06, 0 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;phosphoric acid;hydrate is sourced from PubChem (CID 170923527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).