aluminum;tris(quinolin-8-olate);sulfuric acid

C27H24AlN3O15S3 — CID 138397427

IUPACaluminum;tris(quinolin-8-olate);sulfuric acid
SMILESO=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Al+3].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12
InChIInChI=1S/3C9H7NO.Al.3H2O4S/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;;3*1-5(2,3)4/h3*1-6,11H;;3*(H2,1,2,3,4)/q;;;+3;;;/p-3
InChIKeyXSEMBKYQWWVMQH-UHFFFAOYSA-K
MW753.68 g/mol
LogP1.59
Rot. Bonds

About aluminum;tris(quinolin-8-olate);sulfuric acid

aluminum;tris(quinolin-8-olate);sulfuric acid (PubChem CID 138397427) has the molecular formula C27H24AlN3O15S3 and a molecular weight of 753.68 g/mol. Its IUPAC name is aluminum;tris(quinolin-8-olate);sulfuric acid.

Molecular Properties

Compound Namealuminum;tris(quinolin-8-olate);sulfuric acid
PubChem CID138397427
Molecular FormulaC27H24AlN3O15S3
Molecular Weight753.68 g/mol
Exact Mass753.02
IUPAC Namealuminum;tris(quinolin-8-olate);sulfuric acid
SMILESO=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Al+3].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12
InChIInChI=1S/3C9H7NO.Al.3H2O4S/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;;3*1-5(2,3)4/h3*1-6,11H;;3*(H2,1,2,3,4)/q;;;+3;;;/p-3
InChIKeyXSEMBKYQWWVMQH-UHFFFAOYSA-K
XLogP1.59
TPSA331.65 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.68
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aluminum;tris(quinolin-8-olate);sulfuric acid?
The IUPAC name of aluminum;tris(quinolin-8-olate);sulfuric acid (CID 138397427) is aluminum;tris(quinolin-8-olate);sulfuric acid.
What is the SMILES notation for aluminum;tris(quinolin-8-olate);sulfuric acid?
The canonical SMILES for aluminum;tris(quinolin-8-olate);sulfuric acid is O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Al+3].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.
What is the InChIKey of aluminum;tris(quinolin-8-olate);sulfuric acid?
The InChIKey is XSEMBKYQWWVMQH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H7NO.Al.3H2O4S/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;;3*1-5(2,3)4/h3*1-6,11H;;3*(H2,1,2,3,4)/q;;;+3;;;/p-3.
What are the key properties of aluminum;tris(quinolin-8-olate);sulfuric acid?
aluminum;tris(quinolin-8-olate);sulfuric acid has a molecular weight of 753.68 g/mol, XLogP of 1.59, 0 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;tris(quinolin-8-olate);sulfuric acid is sourced from PubChem (CID 138397427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).