aluminum;hydroxy sulfate;phosphoric acid

H12AlO27P3S3 — CID 173126814

IUPACaluminum;hydroxy sulfate;phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=S(=O)([O-])OO.O=S(=O)([O-])OO.O=S(=O)([O-])OO.[Al+3]
InChIInChI=1S/Al.3H2O5S.3H3O4P/c;3*1-5-6(2,3)4;3*1-5(2,3)4/h;3*1H,(H,2,3,4);3*(H3,1,2,3,4)/q+3;;;;;;/p-3
InChIKeyFTARAIZGWNELPA-UHFFFAOYSA-K
MW660.17 g/mol
LogP-6.36
Rot. Bonds3

About aluminum;hydroxy sulfate;phosphoric acid

aluminum;hydroxy sulfate;phosphoric acid (PubChem CID 173126814) has the molecular formula H12AlO27P3S3 and a molecular weight of 660.17 g/mol. Its IUPAC name is aluminum;hydroxy sulfate;phosphoric acid.

Molecular Properties

Compound Namealuminum;hydroxy sulfate;phosphoric acid
PubChem CID173126814
Molecular FormulaH12AlO27P3S3
Molecular Weight660.17 g/mol
Exact Mass659.78
IUPAC Namealuminum;hydroxy sulfate;phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=S(=O)([O-])OO.O=S(=O)([O-])OO.O=S(=O)([O-])OO.[Al+3]
InChIInChI=1S/Al.3H2O5S.3H3O4P/c;3*1-5-6(2,3)4;3*1-5(2,3)4/h;3*1H,(H,2,3,4);3*(H3,1,2,3,4)/q+3;;;;;;/p-3
InChIKeyFTARAIZGWNELPA-UHFFFAOYSA-K
XLogP-6.36
TPSA493.26 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.17
LogP ≤ 5-6.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'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;lithium;hydroxy sulfate;hydrate
CID 158565872
potassium hydroxy sulfate
CID 23712892
cesium hydroxy sulfate
CID 161129276
copper;magnesium;hydroxy sulfate
CID 175067700
sodium;hydroxy sulfate;methane;dihydrate
CID 173150022
barium(2+);phosphoric acid;sulfate
CID 158725602
sodium;azane;hydrogen sulfate;phosphoric acid
CID 174408552
tetralithium;phosphoric acid
CID 175822939
decaaluminum;phosphoric acid;decaphosphate
CID 173424288
trilithium;phosphoric acid;phosphate
CID 158468021
tetralithium;hydride;phosphoric acid
CID 173293276
aluminum;hydron;phosphoric acid
CID 173045384

Frequently Asked Questions

What is the IUPAC name of aluminum;hydroxy sulfate;phosphoric acid?
The IUPAC name of aluminum;hydroxy sulfate;phosphoric acid (CID 173126814) is aluminum;hydroxy sulfate;phosphoric acid.
What is the SMILES notation for aluminum;hydroxy sulfate;phosphoric acid?
The canonical SMILES for aluminum;hydroxy sulfate;phosphoric acid is O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=S(=O)([O-])OO.O=S(=O)([O-])OO.O=S(=O)([O-])OO.[Al+3].
What is the InChIKey of aluminum;hydroxy sulfate;phosphoric acid?
The InChIKey is FTARAIZGWNELPA-UHFFFAOYSA-K. The full InChI is InChI=1S/Al.3H2O5S.3H3O4P/c;3*1-5-6(2,3)4;3*1-5(2,3)4/h;3*1H,(H,2,3,4);3*(H3,1,2,3,4)/q+3;;;;;;/p-3.
What are the key properties of aluminum;hydroxy sulfate;phosphoric acid?
aluminum;hydroxy sulfate;phosphoric acid has a molecular weight of 660.17 g/mol, XLogP of -6.36, 3 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;hydroxy sulfate;phosphoric acid is sourced from PubChem (CID 173126814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).