aluminum tris(octadecane-1-sulfonate)

C54H111AlO9S3 — CID 158491370

IUPACaluminum tris(octadecane-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Al+3]
InChIInChI=1S/3C18H38O3S.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h3*2-18H2,1H3,(H,19,20,21);/q;;;+3/p-3
InChIKeyHISSPJAGWUYQIT-UHFFFAOYSA-K
MW1027.66 g/mol
LogP17.00
Rot. Bonds51

About aluminum tris(octadecane-1-sulfonate)

aluminum tris(octadecane-1-sulfonate) (PubChem CID 158491370) has the molecular formula C54H111AlO9S3 and a molecular weight of 1027.66 g/mol. Its IUPAC name is aluminum tris(octadecane-1-sulfonate).

Molecular Properties

Compound Namealuminum tris(octadecane-1-sulfonate)
PubChem CID158491370
Molecular FormulaC54H111AlO9S3
Molecular Weight1027.66 g/mol
Exact Mass1026.72
IUPAC Namealuminum tris(octadecane-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Al+3]
InChIInChI=1S/3C18H38O3S.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h3*2-18H2,1H3,(H,19,20,21);/q;;;+3/p-3
InChIKeyHISSPJAGWUYQIT-UHFFFAOYSA-K
XLogP17.00
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.66
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze aluminum tris(octadecane-1-sulfonate) 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

CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
potassium tridecane-1-sulfonate
CID 23711351
sodium dodecane-1-sulfonate
CID 23665726
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
zinc bis(tetradecane-1-sulfonate)
CID 139716467
tris(dodecane-1-sulfonate);scandium(3+)
CID 11650744
potassium undecane-1-sulfonate
CID 23711356

Frequently Asked Questions

What is the IUPAC name of aluminum tris(octadecane-1-sulfonate)?
The IUPAC name of aluminum tris(octadecane-1-sulfonate) (CID 158491370) is aluminum tris(octadecane-1-sulfonate).
What is the SMILES notation for aluminum tris(octadecane-1-sulfonate)?
The canonical SMILES for aluminum tris(octadecane-1-sulfonate) is CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(octadecane-1-sulfonate)?
The InChIKey is HISSPJAGWUYQIT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H38O3S.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h3*2-18H2,1H3,(H,19,20,21);/q;;;+3/p-3.
What are the key properties of aluminum tris(octadecane-1-sulfonate)?
aluminum tris(octadecane-1-sulfonate) has a molecular weight of 1027.66 g/mol, XLogP of 17.00, 51 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(octadecane-1-sulfonate) is sourced from PubChem (CID 158491370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).