aluminum tris(prop-2-enyl sulfate)

C9H15AlO12S3 — CID 173336945

IUPACaluminum tris(prop-2-enyl sulfate)
SMILESC=CCOS(=O)(=O)[O-].C=CCOS(=O)(=O)[O-].C=CCOS(=O)(=O)[O-].[Al+3]
InChIInChI=1S/3C3H6O4S.Al/c3*1-2-3-7-8(4,5)6;/h3*2H,1,3H2,(H,4,5,6);/q;;;+3/p-3
InChIKeyYKXNHTLJHSBDBE-UHFFFAOYSA-K
MW438.39 g/mol
LogP-1.43
Rot. Bonds9

About aluminum tris(prop-2-enyl sulfate)

aluminum tris(prop-2-enyl sulfate) (PubChem CID 173336945) has the molecular formula C9H15AlO12S3 and a molecular weight of 438.39 g/mol. Its IUPAC name is aluminum tris(prop-2-enyl sulfate).

Molecular Properties

Compound Namealuminum tris(prop-2-enyl sulfate)
PubChem CID173336945
Molecular FormulaC9H15AlO12S3
Molecular Weight438.39 g/mol
Exact Mass437.95
IUPAC Namealuminum tris(prop-2-enyl sulfate)
SMILESC=CCOS(=O)(=O)[O-].C=CCOS(=O)(=O)[O-].C=CCOS(=O)(=O)[O-].[Al+3]
InChIInChI=1S/3C3H6O4S.Al/c3*1-2-3-7-8(4,5)6;/h3*2H,1,3H2,(H,4,5,6);/q;;;+3/p-3
InChIKeyYKXNHTLJHSBDBE-UHFFFAOYSA-K
XLogP-1.43
TPSA199.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(prop-2-enyl sulfate)?
The IUPAC name of aluminum tris(prop-2-enyl sulfate) (CID 173336945) is aluminum tris(prop-2-enyl sulfate).
What is the SMILES notation for aluminum tris(prop-2-enyl sulfate)?
The canonical SMILES for aluminum tris(prop-2-enyl sulfate) is C=CCOS(=O)(=O)[O-].C=CCOS(=O)(=O)[O-].C=CCOS(=O)(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(prop-2-enyl sulfate)?
The InChIKey is YKXNHTLJHSBDBE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C3H6O4S.Al/c3*1-2-3-7-8(4,5)6;/h3*2H,1,3H2,(H,4,5,6);/q;;;+3/p-3.
What are the key properties of aluminum tris(prop-2-enyl sulfate)?
aluminum tris(prop-2-enyl sulfate) has a molecular weight of 438.39 g/mol, XLogP of -1.43, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(prop-2-enyl sulfate) is sourced from PubChem (CID 173336945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).