hexadecyl octane-1-sulfonate

C24H50O3S — CID 172859291

IUPAChexadecyl octane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCC
InChIInChI=1S/C24H50O3S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-27-28(25,26)24-22-20-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyZDFHIMRZKWEIDR-UHFFFAOYSA-N
MW418.73 g/mol
LogP8.17
Rot. Bonds23

About hexadecyl octane-1-sulfonate

hexadecyl octane-1-sulfonate (PubChem CID 172859291) has the molecular formula C24H50O3S and a molecular weight of 418.73 g/mol. Its IUPAC name is hexadecyl octane-1-sulfonate.

Molecular Properties

Compound Namehexadecyl octane-1-sulfonate
PubChem CID172859291
Molecular FormulaC24H50O3S
Molecular Weight418.73 g/mol
Exact Mass418.35
IUPAC Namehexadecyl octane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCC
InChIInChI=1S/C24H50O3S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-27-28(25,26)24-22-20-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyZDFHIMRZKWEIDR-UHFFFAOYSA-N
XLogP8.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 58.17
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

tridecyl tridecane-1-sulfonate
CID 123645713
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
azane;henicosyl dodecane-1-sulfonate
CID 175159978
CID 87587825
CID 87587825
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
butyl pentane-1-sulfonate
CID 87956203
octyl propane-1-sulfonate
CID 19702367
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
azane;tetradecyl 9-fluorononane-1-sulfonate
CID 175528973
azane;undecyl 7-fluoroheptane-1-sulfonate
CID 175157459

Frequently Asked Questions

What is the IUPAC name of hexadecyl octane-1-sulfonate?
The IUPAC name of hexadecyl octane-1-sulfonate (CID 172859291) is hexadecyl octane-1-sulfonate.
What is the SMILES notation for hexadecyl octane-1-sulfonate?
The canonical SMILES for hexadecyl octane-1-sulfonate is CCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCC.
What is the InChIKey of hexadecyl octane-1-sulfonate?
The InChIKey is ZDFHIMRZKWEIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O3S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-27-28(25,26)24-22-20-10-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of hexadecyl octane-1-sulfonate?
hexadecyl octane-1-sulfonate has a molecular weight of 418.73 g/mol, XLogP of 8.17, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl octane-1-sulfonate is sourced from PubChem (CID 172859291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).