tricalcium;carbonate;fluoride;phosphate

CCa3FO7P — CID 11437835

IUPACtricalcium;carbonate;fluoride;phosphate
SMILESO=C([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[F-]
InChIInChI=1S/CH2O3.3Ca.FH.H3O4P/c2-1(3)4;;;;;1-5(2,3)4/h(H2,2,3,4);;;;1H;(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyBWQPPMLQIILRAL-UHFFFAOYSA-H
MW294.21 g/mol
LogP-9.41
Rot. Bonds

About tricalcium;carbonate;fluoride;phosphate

tricalcium;carbonate;fluoride;phosphate (PubChem CID 11437835) has the molecular formula CCa3FO7P and a molecular weight of 294.21 g/mol. Its IUPAC name is tricalcium;carbonate;fluoride;phosphate.

Molecular Properties

Compound Nametricalcium;carbonate;fluoride;phosphate
PubChem CID11437835
Molecular FormulaCCa3FO7P
Molecular Weight294.21 g/mol
Exact Mass293.82
IUPAC Nametricalcium;carbonate;fluoride;phosphate
SMILESO=C([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[F-]
InChIInChI=1S/CH2O3.3Ca.FH.H3O4P/c2-1(3)4;;;;;1-5(2,3)4/h(H2,2,3,4);;;;1H;(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyBWQPPMLQIILRAL-UHFFFAOYSA-H
XLogP-9.41
TPSA149.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 5-9.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

calcium;cerium(3+);carbonate;phosphate
CID 175169837
calcium;magnesium;carbonate;phosphate
CID 21293796
dicalcium;sodium;carbonate;phosphate
CID 172753689
pentapotassium;carbonate;phosphate
CID 173178340
magnesium;carbonate;phosphate
CID 19104532
tricalcium;fluoride;phosphate
CID 157125921
calcium;sodium;dihydrogen phosphate;carbonate
CID 142655218
calcium;dimagnesium;sodium;carbonic acid;oxygen(2-);carbonate;phosphate
CID 159214051
tricalcium;carbonic acid;diphosphate
CID 173377819
pentacalcium;phosphate
CID 23104844
molybdenum diphosphate
CID 22395595
dizinc;hydrogen phosphate;carbonate
CID 142022309

Frequently Asked Questions

What is the IUPAC name of tricalcium;carbonate;fluoride;phosphate?
The IUPAC name of tricalcium;carbonate;fluoride;phosphate (CID 11437835) is tricalcium;carbonate;fluoride;phosphate.
What is the SMILES notation for tricalcium;carbonate;fluoride;phosphate?
The canonical SMILES for tricalcium;carbonate;fluoride;phosphate is O=C([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[F-].
What is the InChIKey of tricalcium;carbonate;fluoride;phosphate?
The InChIKey is BWQPPMLQIILRAL-UHFFFAOYSA-H. The full InChI is InChI=1S/CH2O3.3Ca.FH.H3O4P/c2-1(3)4;;;;;1-5(2,3)4/h(H2,2,3,4);;;;1H;(H3,1,2,3,4)/q;3*+2;;/p-6.
What are the key properties of tricalcium;carbonate;fluoride;phosphate?
tricalcium;carbonate;fluoride;phosphate has a molecular weight of 294.21 g/mol, XLogP of -9.41, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;carbonate;fluoride;phosphate is sourced from PubChem (CID 11437835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).