aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)

C21H24AlO12S3+3 — CID 119057750

IUPACaluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
SMILESCc1ccc(O)cc1S(=O)(=O)O.Cc1ccc(O)cc1S(=O)(=O)O.Cc1ccc(O)cc1S(=O)(=O)O.[Al+3]
InChIInChI=1S/3C7H8O4S.Al/c3*1-5-2-3-6(8)4-7(5)12(9,10)11;/h3*2-4,8H,1H3,(H,9,10,11);/q;;;+3
InChIKeyOZXQAAVPIQRUJL-UHFFFAOYSA-N
MW591.59 g/mol
LogP2.46
Rot. Bonds3

About aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)

aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid) (PubChem CID 119057750) has the molecular formula C21H24AlO12S3+3 and a molecular weight of 591.59 g/mol. Its IUPAC name is aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid).

Molecular Properties

Compound Namealuminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
PubChem CID119057750
Molecular FormulaC21H24AlO12S3+3
Molecular Weight591.59 g/mol
Exact Mass591.02
IUPAC Namealuminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
SMILESCc1ccc(O)cc1S(=O)(=O)O.Cc1ccc(O)cc1S(=O)(=O)O.Cc1ccc(O)cc1S(=O)(=O)O.[Al+3]
InChIInChI=1S/3C7H8O4S.Al/c3*1-5-2-3-6(8)4-7(5)12(9,10)11;/h3*2-4,8H,1H3,(H,9,10,11);/q;;;+3
InChIKeyOZXQAAVPIQRUJL-UHFFFAOYSA-N
XLogP2.46
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
aminourea;5-hydroxy-2-methylbenzenesulfonic acid
CID 87903810
3-(5-hydroxy-2-methylphenyl)sulfonyl-4-methylphenol
CID 101301765
5-hydroxy-2-methylbenzenesulfonic acid;morpholine
CID 88713946
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole
CID 173161916
5-hydroxy-N,N,2-trimethylbenzenesulfonamide
CID 21127023
2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid
CID 86745410
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
4-(5-hydroxy-2-methylphenyl)sulfonyl-2,5-dimethylphenol
CID 101301917

Frequently Asked Questions

What is the IUPAC name of aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)?
The IUPAC name of aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid) (CID 119057750) is aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid).
What is the SMILES notation for aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)?
The canonical SMILES for aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid) is Cc1ccc(O)cc1S(=O)(=O)O.Cc1ccc(O)cc1S(=O)(=O)O.Cc1ccc(O)cc1S(=O)(=O)O.[Al+3].
What is the InChIKey of aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)?
The InChIKey is OZXQAAVPIQRUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8O4S.Al/c3*1-5-2-3-6(8)4-7(5)12(9,10)11;/h3*2-4,8H,1H3,(H,9,10,11);/q;;;+3.
What are the key properties of aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)?
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid) has a molecular weight of 591.59 g/mol, XLogP of 2.46, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid) is sourced from PubChem (CID 119057750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).