alumane;benzyl hexadecane-1-sulfonate

C23H43AlO3S — CID 174278447

IUPACalumane;benzyl hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)OCc1ccccc1.[AlH3]
InChIInChI=1S/C23H40O3S.Al.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(24,25)26-22-23-19-16-15-17-20-23;;;;/h15-17,19-20H,2-14,18,21-22H2,1H3;;;;
InChIKeyCWGSZUDBDZMSJQ-UHFFFAOYSA-N
MW426.64 g/mol
LogP5.83
Rot. Bonds18

About alumane;benzyl hexadecane-1-sulfonate

alumane;benzyl hexadecane-1-sulfonate (PubChem CID 174278447) has the molecular formula C23H43AlO3S and a molecular weight of 426.64 g/mol. Its IUPAC name is alumane;benzyl hexadecane-1-sulfonate.

Molecular Properties

Compound Namealumane;benzyl hexadecane-1-sulfonate
PubChem CID174278447
Molecular FormulaC23H43AlO3S
Molecular Weight426.64 g/mol
Exact Mass426.27
IUPAC Namealumane;benzyl hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)OCc1ccccc1.[AlH3]
InChIInChI=1S/C23H40O3S.Al.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(24,25)26-22-23-19-16-15-17-20-23;;;;/h15-17,19-20H,2-14,18,21-22H2,1H3;;;;
InChIKeyCWGSZUDBDZMSJQ-UHFFFAOYSA-N
XLogP5.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl tridecyl sulfate
CID 169195796
benzyl butyl sulfate
CID 18317146
phenyl dodecane-1-sulfonate;titanium
CID 174899934
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
methane;phenacyl tetradecane-1-sulfonate
CID 22152074
methane;phenacyl hexadecane-1-sulfonate
CID 22152071
oxo-phenylmethoxy-propyl-sulfanylidene-λ6-sulfane
CID 139915892
hydroxymethyl heptane-1-sulfonate
CID 174685391
hexadecyl 2-benzylsulfanylethanesulfonate
CID 175115308
ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372

Frequently Asked Questions

What is the IUPAC name of alumane;benzyl hexadecane-1-sulfonate?
The IUPAC name of alumane;benzyl hexadecane-1-sulfonate (CID 174278447) is alumane;benzyl hexadecane-1-sulfonate.
What is the SMILES notation for alumane;benzyl hexadecane-1-sulfonate?
The canonical SMILES for alumane;benzyl hexadecane-1-sulfonate is CCCCCCCCCCCCCCCCS(=O)(=O)OCc1ccccc1.[AlH3].
What is the InChIKey of alumane;benzyl hexadecane-1-sulfonate?
The InChIKey is CWGSZUDBDZMSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S.Al.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(24,25)26-22-23-19-16-15-17-20-23;;;;/h15-17,19-20H,2-14,18,21-22H2,1H3;;;;.
What are the key properties of alumane;benzyl hexadecane-1-sulfonate?
alumane;benzyl hexadecane-1-sulfonate has a molecular weight of 426.64 g/mol, XLogP of 5.83, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;benzyl hexadecane-1-sulfonate is sourced from PubChem (CID 174278447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).