calcium phosphoric acid

H6CaO8P2+2 — CID 24846366

IUPACcalcium phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)O.[Ca+2]
InChIInChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;
InChIKeyYYRMJZQKEFZXMX-UHFFFAOYSA-N
MW236.07 g/mol
LogP-2.24
Rot. Bonds

About calcium phosphoric acid

calcium phosphoric acid (PubChem CID 24846366) has the molecular formula H6CaO8P2+2 and a molecular weight of 236.07 g/mol. Its IUPAC name is calcium phosphoric acid.

Molecular Properties

Compound Namecalcium phosphoric acid
PubChem CID24846366
Molecular FormulaH6CaO8P2+2
Molecular Weight236.07 g/mol
Exact Mass235.92
IUPAC Namecalcium phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)O.[Ca+2]
InChIInChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;
InChIKeyYYRMJZQKEFZXMX-UHFFFAOYSA-N
XLogP-2.24
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.07
LogP ≤ 5-2.24
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

Hydroxylapatite (Ca5(OH)(PO4)3)
CID 14781
Triphosphoric acid
CID 983
Calcium Dihydrogen Phosphate
CID 24454
Monocalcium phosphate monohydrate
CID 10198893
magnesium phosphate, monobasic, anhydrous
CID 6096959
Phosphoric acid, aluminum salt (3:1)
CID 9818426
Barium bis(dihydrogenorthophosphate)
CID 13726205
Zinc dihydrogen phosphate
CID 11253952
Tetraphosphoric acid
CID 197147
Crandallite
CID 71300854
Phosphoric acid, nickel(2+) salt (2:1)
CID 14367986
Calcium hydroxide phosphate (Ca5(OH)(PO4)3)
CID 57369541

Frequently Asked Questions

What is the IUPAC name of calcium phosphoric acid?
The IUPAC name of calcium phosphoric acid (CID 24846366) is calcium phosphoric acid.
What is the SMILES notation for calcium phosphoric acid?
The canonical SMILES for calcium phosphoric acid is O=P(O)(O)O.O=P(O)(O)O.[Ca+2].
What is the InChIKey of calcium phosphoric acid?
The InChIKey is YYRMJZQKEFZXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;.
What are the key properties of calcium phosphoric acid?
calcium phosphoric acid has a molecular weight of 236.07 g/mol, XLogP of -2.24, 0 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium phosphoric acid is sourced from PubChem (CID 24846366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).