diheptylalumanylium;sulfomethanolate

C15H33AlO4S — CID 174706446

IUPACdiheptylalumanylium;sulfomethanolate
SMILESCCCCCCC[Al+]CCCCCCC.O=S(=O)(O)C[O-]
InChIInChI=1S/2C7H15.CH3O4S.Al/c2*1-3-5-7-6-4-2;2-1-6(3,4)5;/h2*1,3-7H2,2H3;1H2,(H,3,4,5);/q;;-1;+1
InChIKeyUBDDVAHEBDCDMY-UHFFFAOYSA-N
MW336.47 g/mol
LogP3.66
Rot. Bonds13

About diheptylalumanylium;sulfomethanolate

diheptylalumanylium;sulfomethanolate (PubChem CID 174706446) has the molecular formula C15H33AlO4S and a molecular weight of 336.47 g/mol. Its IUPAC name is diheptylalumanylium;sulfomethanolate.

Molecular Properties

Compound Namediheptylalumanylium;sulfomethanolate
PubChem CID174706446
Molecular FormulaC15H33AlO4S
Molecular Weight336.47 g/mol
Exact Mass336.19
IUPAC Namediheptylalumanylium;sulfomethanolate
SMILESCCCCCCC[Al+]CCCCCCC.O=S(=O)(O)C[O-]
InChIInChI=1S/2C7H15.CH3O4S.Al/c2*1-3-5-7-6-4-2;2-1-6(3,4)5;/h2*1,3-7H2,2H3;1H2,(H,3,4,5);/q;;-1;+1
InChIKeyUBDDVAHEBDCDMY-UHFFFAOYSA-N
XLogP3.66
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diheptylalumanylium;sulfomethanolate?
The IUPAC name of diheptylalumanylium;sulfomethanolate (CID 174706446) is diheptylalumanylium;sulfomethanolate.
What is the SMILES notation for diheptylalumanylium;sulfomethanolate?
The canonical SMILES for diheptylalumanylium;sulfomethanolate is CCCCCCC[Al+]CCCCCCC.O=S(=O)(O)C[O-].
What is the InChIKey of diheptylalumanylium;sulfomethanolate?
The InChIKey is UBDDVAHEBDCDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15.CH3O4S.Al/c2*1-3-5-7-6-4-2;2-1-6(3,4)5;/h2*1,3-7H2,2H3;1H2,(H,3,4,5);/q;;-1;+1.
What are the key properties of diheptylalumanylium;sulfomethanolate?
diheptylalumanylium;sulfomethanolate has a molecular weight of 336.47 g/mol, XLogP of 3.66, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diheptylalumanylium;sulfomethanolate is sourced from PubChem (CID 174706446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).