aluminum;sodium;sulfonato sulfate

AlNaO14S4 — CID 159964180

IUPACaluminum;sodium;sulfonato sulfate
SMILESO=S(=O)([O-])OS(=O)(=O)[O-].O=S(=O)([O-])OS(=O)(=O)[O-].[Al+3].[Na+]
InChIInChI=1S/Al.Na.2H2O7S2/c;;2*1-8(2,3)7-9(4,5)6/h;;2*(H,1,2,3)(H,4,5,6)/q+3;+1;;/p-4
InChIKeyODSDZTAZALEEIX-UHFFFAOYSA-J
MW402.23 g/mol
LogP-7.53
Rot. Bonds4

About aluminum;sodium;sulfonato sulfate

aluminum;sodium;sulfonato sulfate (PubChem CID 159964180) has the molecular formula AlNaO14S4 and a molecular weight of 402.23 g/mol. Its IUPAC name is aluminum;sodium;sulfonato sulfate.

Molecular Properties

Compound Namealuminum;sodium;sulfonato sulfate
PubChem CID159964180
Molecular FormulaAlNaO14S4
Molecular Weight402.23 g/mol
Exact Mass401.79
IUPAC Namealuminum;sodium;sulfonato sulfate
SMILESO=S(=O)([O-])OS(=O)(=O)[O-].O=S(=O)([O-])OS(=O)(=O)[O-].[Al+3].[Na+]
InChIInChI=1S/Al.Na.2H2O7S2/c;;2*1-8(2,3)7-9(4,5)6/h;;2*(H,1,2,3)(H,4,5,6)/q+3;+1;;/p-4
InChIKeyODSDZTAZALEEIX-UHFFFAOYSA-J
XLogP-7.53
TPSA247.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.23
LogP ≤ 5-7.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

platinum(4+);sulfonato sulfate
CID 57353350
copper;hydrazine;sulfonato sulfate
CID 158083856
sulfonato sulfate;bis(tetramethylphosphanium)
CID 174869555
sodium sulfooxysulfonyl sulfate
CID 175371917
dipotassium;sulfonatooxysulfonothioyl sulfate
CID 174554201
potassium sulfo sulfate
CID 157130711
disodium;azane;sulfonatooxy sulfate
CID 174725660
aluminum;lithium;sulfate
CID 23446975
potassium;sulfo sulfate;sulfuric acid
CID 158562224
aluminum;lithium;hydroxy sulfate;hydrate
CID 158565872
aluminum;calcium;sodium;dihydroxide;sulfate
CID 172701795
sodium;hydroxy sulfate;methane;dihydrate
CID 173150022

Frequently Asked Questions

What is the IUPAC name of aluminum;sodium;sulfonato sulfate?
The IUPAC name of aluminum;sodium;sulfonato sulfate (CID 159964180) is aluminum;sodium;sulfonato sulfate.
What is the SMILES notation for aluminum;sodium;sulfonato sulfate?
The canonical SMILES for aluminum;sodium;sulfonato sulfate is O=S(=O)([O-])OS(=O)(=O)[O-].O=S(=O)([O-])OS(=O)(=O)[O-].[Al+3].[Na+].
What is the InChIKey of aluminum;sodium;sulfonato sulfate?
The InChIKey is ODSDZTAZALEEIX-UHFFFAOYSA-J. The full InChI is InChI=1S/Al.Na.2H2O7S2/c;;2*1-8(2,3)7-9(4,5)6/h;;2*(H,1,2,3)(H,4,5,6)/q+3;+1;;/p-4.
What are the key properties of aluminum;sodium;sulfonato sulfate?
aluminum;sodium;sulfonato sulfate has a molecular weight of 402.23 g/mol, XLogP of -7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;sodium;sulfonato sulfate is sourced from PubChem (CID 159964180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).