aluminum tris(butane-1-sulfonate)

C12H27AlO9S3 — CID 158588198

IUPACaluminum tris(butane-1-sulfonate)
SMILESCCCCS(=O)(=O)[O-].CCCCS(=O)(=O)[O-].CCCCS(=O)(=O)[O-].[Al+3]
InChIInChI=1S/3C4H10O3S.Al/c3*1-2-3-4-8(5,6)7;/h3*2-4H2,1H3,(H,5,6,7);/q;;;+3/p-3
InChIKeyHUCFNSQQWLBQQD-UHFFFAOYSA-K
MW438.52 g/mol
LogP0.61
Rot. Bonds9

About aluminum tris(butane-1-sulfonate)

aluminum tris(butane-1-sulfonate) (PubChem CID 158588198) has the molecular formula C12H27AlO9S3 and a molecular weight of 438.52 g/mol. Its IUPAC name is aluminum tris(butane-1-sulfonate).

Molecular Properties

Compound Namealuminum tris(butane-1-sulfonate)
PubChem CID158588198
Molecular FormulaC12H27AlO9S3
Molecular Weight438.52 g/mol
Exact Mass438.06
IUPAC Namealuminum tris(butane-1-sulfonate)
SMILESCCCCS(=O)(=O)[O-].CCCCS(=O)(=O)[O-].CCCCS(=O)(=O)[O-].[Al+3]
InChIInChI=1S/3C4H10O3S.Al/c3*1-2-3-4-8(5,6)7;/h3*2-4H2,1H3,(H,5,6,7);/q;;;+3/p-3
InChIKeyHUCFNSQQWLBQQD-UHFFFAOYSA-K
XLogP0.61
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 50.61
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

lithium butane-1-sulfonate
CID 23684871
aluminum tris(octadecane-1-sulfonate)
CID 158491370
silver decane-1-sulfonate
CID 18615614
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver pentadecane-1-sulfonate
CID 102573896
cesium hexane-1-sulfonate
CID 141317548
tris(dodecane-1-sulfonate);samarium(3+)
CID 102487842
sodium;pentane-1-sulfonate;hydrate
CID 23693099
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
sodium dodecane-1-sulfonate
CID 23665726
potassium tridecane-1-sulfonate
CID 23711351

Frequently Asked Questions

What is the IUPAC name of aluminum tris(butane-1-sulfonate)?
The IUPAC name of aluminum tris(butane-1-sulfonate) (CID 158588198) is aluminum tris(butane-1-sulfonate).
What is the SMILES notation for aluminum tris(butane-1-sulfonate)?
The canonical SMILES for aluminum tris(butane-1-sulfonate) is CCCCS(=O)(=O)[O-].CCCCS(=O)(=O)[O-].CCCCS(=O)(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(butane-1-sulfonate)?
The InChIKey is HUCFNSQQWLBQQD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C4H10O3S.Al/c3*1-2-3-4-8(5,6)7;/h3*2-4H2,1H3,(H,5,6,7);/q;;;+3/p-3.
What are the key properties of aluminum tris(butane-1-sulfonate)?
aluminum tris(butane-1-sulfonate) has a molecular weight of 438.52 g/mol, XLogP of 0.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(butane-1-sulfonate) is sourced from PubChem (CID 158588198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).