dicalcium;phosphate;sulfate

Ca2O8PS- — CID 19375376

IUPACdicalcium;phosphate;sulfate
SMILESO=P([O-])([O-])[O-].O=S(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.H3O4P.H2O4S/c;;2*1-5(2,3)4/h;;(H3,1,2,3,4);(H2,1,2,3,4)/q2*+2;;/p-5
InChIKeyYOAODOSOQLDRID-UHFFFAOYSA-I
MW271.19 g/mol
LogP-4.92
Rot. Bonds

About dicalcium;phosphate;sulfate

dicalcium;phosphate;sulfate (PubChem CID 19375376) has the molecular formula Ca2O8PS- and a molecular weight of 271.19 g/mol. Its IUPAC name is dicalcium;phosphate;sulfate.

Molecular Properties

Compound Namedicalcium;phosphate;sulfate
PubChem CID19375376
Molecular FormulaCa2O8PS-
Molecular Weight271.19 g/mol
Exact Mass270.83
IUPAC Namedicalcium;phosphate;sulfate
SMILESO=P([O-])([O-])[O-].O=S(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.H3O4P.H2O4S/c;;2*1-5(2,3)4/h;;(H3,1,2,3,4);(H2,1,2,3,4)/q2*+2;;/p-5
InChIKeyYOAODOSOQLDRID-UHFFFAOYSA-I
XLogP-4.92
TPSA166.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 5-4.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

calcium;trizinc;diphosphate;sulfate
CID 173302517
aluminum;phosphate;sulfate
CID 18435162
potassium;copper(1+);phosphate;sulfate
CID 23088390
tricalcium;silver;phosphate
CID 161015169
aluminum;trisodium;phosphate;sulfate;tetradecahydrate
CID 159736606
zinc;titanium(4+);vanadium;zirconium(4+);phosphate;sulfate
CID 158672464
azanium;calcium;dihydrogen phosphate;sulfate
CID 162180049
calcium;zinc;hydrogen sulfate;phosphate
CID 162177681
molybdenum diphosphate
CID 22395595
dicalcium;sulfate
CID 23431966
molybdenum trisulfate
CID 23513550
pentacalcium;phosphate
CID 23104844

Frequently Asked Questions

What is the IUPAC name of dicalcium;phosphate;sulfate?
The IUPAC name of dicalcium;phosphate;sulfate (CID 19375376) is dicalcium;phosphate;sulfate.
What is the SMILES notation for dicalcium;phosphate;sulfate?
The canonical SMILES for dicalcium;phosphate;sulfate is O=P([O-])([O-])[O-].O=S(=O)([O-])[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;phosphate;sulfate?
The InChIKey is YOAODOSOQLDRID-UHFFFAOYSA-I. The full InChI is InChI=1S/2Ca.H3O4P.H2O4S/c;;2*1-5(2,3)4/h;;(H3,1,2,3,4);(H2,1,2,3,4)/q2*+2;;/p-5.
What are the key properties of dicalcium;phosphate;sulfate?
dicalcium;phosphate;sulfate has a molecular weight of 271.19 g/mol, XLogP of -4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;phosphate;sulfate is sourced from PubChem (CID 19375376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).