aluminum;benzene;benzenesulfonate

C24H21AlO9S3 — CID 174875104

IUPACaluminum;benzene;benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Al+3].c1ccccc1
InChIInChI=1S/3C6H6O3S.C6H6.Al/c3*7-10(8,9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h3*1-5H,(H,7,8,9);1-6H;/q;;;;+3/p-3
InChIKeyPVPZTZWLYYMHSB-UHFFFAOYSA-K
MW576.61 g/mol
LogP3.08
Rot. Bonds3

About aluminum;benzene;benzenesulfonate

aluminum;benzene;benzenesulfonate (PubChem CID 174875104) has the molecular formula C24H21AlO9S3 and a molecular weight of 576.61 g/mol. Its IUPAC name is aluminum;benzene;benzenesulfonate.

Molecular Properties

Compound Namealuminum;benzene;benzenesulfonate
PubChem CID174875104
Molecular FormulaC24H21AlO9S3
Molecular Weight576.61 g/mol
Exact Mass576.02
IUPAC Namealuminum;benzene;benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Al+3].c1ccccc1
InChIInChI=1S/3C6H6O3S.C6H6.Al/c3*7-10(8,9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h3*1-5H,(H,7,8,9);1-6H;/q;;;;+3/p-3
InChIKeyPVPZTZWLYYMHSB-UHFFFAOYSA-K
XLogP3.08
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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calcium;benzenesulfonate;hydrate
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CID 91434520
sodium;benzenesulfonate;hydrate
CID 23670746
lithium;benzenesulfonate;pentafluoro-λ5-phosphane
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benzenesulfonate;dimethyl(phenyl)sulfanium
CID 87671613
benzenesulfonate;diphenylphosphane;mercury(1+)
CID 88837367
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Frequently Asked Questions

What is the IUPAC name of aluminum;benzene;benzenesulfonate?
The IUPAC name of aluminum;benzene;benzenesulfonate (CID 174875104) is aluminum;benzene;benzenesulfonate.
What is the SMILES notation for aluminum;benzene;benzenesulfonate?
The canonical SMILES for aluminum;benzene;benzenesulfonate is O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Al+3].c1ccccc1.
What is the InChIKey of aluminum;benzene;benzenesulfonate?
The InChIKey is PVPZTZWLYYMHSB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H6O3S.C6H6.Al/c3*7-10(8,9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h3*1-5H,(H,7,8,9);1-6H;/q;;;;+3/p-3.
What are the key properties of aluminum;benzene;benzenesulfonate?
aluminum;benzene;benzenesulfonate has a molecular weight of 576.61 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;benzene;benzenesulfonate is sourced from PubChem (CID 174875104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).