aluminum tris(3-iodobenzenesulfonate)

C18H12AlI3O9S3 — CID 22604124

IUPACaluminum tris(3-iodobenzenesulfonate)
SMILESO=S(=O)([O-])c1cccc(I)c1.O=S(=O)([O-])c1cccc(I)c1.O=S(=O)([O-])c1cccc(I)c1.[Al+3]
InChIInChI=1S/3C6H5IO3S.Al/c3*7-5-2-1-3-6(4-5)11(8,9)10;/h3*1-4H,(H,8,9,10);/q;;;+3/p-3
InChIKeyKNIRQZZTOHEBMU-UHFFFAOYSA-K
MW876.18 g/mol
LogP3.21
Rot. Bonds3

About aluminum tris(3-iodobenzenesulfonate)

aluminum tris(3-iodobenzenesulfonate) (PubChem CID 22604124) has the molecular formula C18H12AlI3O9S3 and a molecular weight of 876.18 g/mol. Its IUPAC name is aluminum tris(3-iodobenzenesulfonate).

Molecular Properties

Compound Namealuminum tris(3-iodobenzenesulfonate)
PubChem CID22604124
Molecular FormulaC18H12AlI3O9S3
Molecular Weight876.18 g/mol
Exact Mass875.66
IUPAC Namealuminum tris(3-iodobenzenesulfonate)
SMILESO=S(=O)([O-])c1cccc(I)c1.O=S(=O)([O-])c1cccc(I)c1.O=S(=O)([O-])c1cccc(I)c1.[Al+3]
InChIInChI=1S/3C6H5IO3S.Al/c3*7-5-2-1-3-6(4-5)11(8,9)10;/h3*1-4H,(H,8,9,10);/q;;;+3/p-3
InChIKeyKNIRQZZTOHEBMU-UHFFFAOYSA-K
XLogP3.21
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500876.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze aluminum tris(3-iodobenzenesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

silver 3-iodobenzenesulfonate
CID 139842142
strontium bis(3-iodobenzenesulfonate)
CID 139842237
3-iodobenzenesulfonamide
CID 11219806
3-iodobenzenesulfonohydrazide
CID 171366770
lithium 3-bromobenzenesulfonate
CID 139842272
aluminum;benzene;benzenesulfonate
CID 174875104
bis(3-chlorobenzenesulfonate);mercury(2+)
CID 22604170
sodium 3-methylbenzenesulfonate
CID 23684709
potassium 3-aminobenzenesulfonate
CID 23716245
indium(3+);tris(4-iodobenzenesulfonate)
CID 22604169
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
3-tert-butylbenzenesulfonate
CID 22438691

Frequently Asked Questions

What is the IUPAC name of aluminum tris(3-iodobenzenesulfonate)?
The IUPAC name of aluminum tris(3-iodobenzenesulfonate) (CID 22604124) is aluminum tris(3-iodobenzenesulfonate).
What is the SMILES notation for aluminum tris(3-iodobenzenesulfonate)?
The canonical SMILES for aluminum tris(3-iodobenzenesulfonate) is O=S(=O)([O-])c1cccc(I)c1.O=S(=O)([O-])c1cccc(I)c1.O=S(=O)([O-])c1cccc(I)c1.[Al+3].
What is the InChIKey of aluminum tris(3-iodobenzenesulfonate)?
The InChIKey is KNIRQZZTOHEBMU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H5IO3S.Al/c3*7-5-2-1-3-6(4-5)11(8,9)10;/h3*1-4H,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of aluminum tris(3-iodobenzenesulfonate)?
aluminum tris(3-iodobenzenesulfonate) has a molecular weight of 876.18 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(3-iodobenzenesulfonate) is sourced from PubChem (CID 22604124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).