aluminum;trisodium;phosphate;sulfate;tetradecahydrate

H28AlNa3O22PS+ — CID 159736606

IUPACaluminum;trisodium;phosphate;sulfate;tetradecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O=P([O-])([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Na+].[Na+].[Na+]
InChIInChI=1S/Al.3Na.H3O4P.H2O4S.14H2O/c;;;;2*1-5(2,3)4;;;;;;;;;;;;;;/h;;;;(H3,1,2,3,4);(H2,1,2,3,4);14*1H2/q+3;3*+1;;;;;;;;;;;;;;;;/p-5
InChIKeyNBXOLBYVJBYROG-UHFFFAOYSA-I
MW539.20 g/mol
LogP-25.08
Rot. Bonds

About aluminum;trisodium;phosphate;sulfate;tetradecahydrate

aluminum;trisodium;phosphate;sulfate;tetradecahydrate (PubChem CID 159736606) has the molecular formula H28AlNa3O22PS+ and a molecular weight of 539.20 g/mol. Its IUPAC name is aluminum;trisodium;phosphate;sulfate;tetradecahydrate.

Molecular Properties

Compound Namealuminum;trisodium;phosphate;sulfate;tetradecahydrate
PubChem CID159736606
Molecular FormulaH28AlNa3O22PS+
Molecular Weight539.20 g/mol
Exact Mass539.00
IUPAC Namealuminum;trisodium;phosphate;sulfate;tetradecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O=P([O-])([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Na+].[Na+].[Na+]
InChIInChI=1S/Al.3Na.H3O4P.H2O4S.14H2O/c;;;;2*1-5(2,3)4;;;;;;;;;;;;;;/h;;;;(H3,1,2,3,4);(H2,1,2,3,4);14*1H2/q+3;3*+1;;;;;;;;;;;;;;;;/p-5
InChIKeyNBXOLBYVJBYROG-UHFFFAOYSA-I
XLogP-25.08
TPSA607.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.20
LogP ≤ 5-25.08
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

aluminum;phosphate;sulfate
CID 18435162
dicalcium;phosphate;sulfate
CID 19375376
potassium;copper(1+);phosphate;sulfate
CID 23088390
calcium;trizinc;diphosphate;sulfate
CID 173302517
trisodium;phosphate;dodecahydrate
CID 516998
dialuminum;trisulfate;tetrahydrate
CID 169423459
disodium;disulfate;hydrate
CID 20976610
dialuminum;trisulfate;dotriacontahydrate
CID 172707347
sodium;sulfate;heptahydrate
CID 18522796
dialuminum;trisulfate;hexatriacontahydrate
CID 173430533
trisodium;phosphate;pentahydrate
CID 19993446
dialuminum;trisulfate;decahydrate
CID 157389097

Frequently Asked Questions

What is the IUPAC name of aluminum;trisodium;phosphate;sulfate;tetradecahydrate?
The IUPAC name of aluminum;trisodium;phosphate;sulfate;tetradecahydrate (CID 159736606) is aluminum;trisodium;phosphate;sulfate;tetradecahydrate.
What is the SMILES notation for aluminum;trisodium;phosphate;sulfate;tetradecahydrate?
The canonical SMILES for aluminum;trisodium;phosphate;sulfate;tetradecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=P([O-])([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Na+].[Na+].[Na+].
What is the InChIKey of aluminum;trisodium;phosphate;sulfate;tetradecahydrate?
The InChIKey is NBXOLBYVJBYROG-UHFFFAOYSA-I. The full InChI is InChI=1S/Al.3Na.H3O4P.H2O4S.14H2O/c;;;;2*1-5(2,3)4;;;;;;;;;;;;;;/h;;;;(H3,1,2,3,4);(H2,1,2,3,4);14*1H2/q+3;3*+1;;;;;;;;;;;;;;;;/p-5.
What are the key properties of aluminum;trisodium;phosphate;sulfate;tetradecahydrate?
aluminum;trisodium;phosphate;sulfate;tetradecahydrate has a molecular weight of 539.20 g/mol, XLogP of -25.08, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;trisodium;phosphate;sulfate;tetradecahydrate is sourced from PubChem (CID 159736606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).