1-octylsulfonylsulfanylhexadecane

C24H50O2S2 — CID 24209

IUPAC1-octylsulfonylsulfanylhexadecane
SMILESCCCCCCCCCCCCCCCCSS(=O)(=O)CCCCCCCC
InChIInChI=1S/C24H50O2S2/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
InChIKeyKHMGNPHNXZGWBT-UHFFFAOYSA-N
MW434.80 g/mol
LogP8.89
Rot. Bonds23

About 1-octylsulfonylsulfanylhexadecane

1-octylsulfonylsulfanylhexadecane (PubChem CID 24209) has the molecular formula C24H50O2S2 and a molecular weight of 434.80 g/mol. Its IUPAC name is 1-octylsulfonylsulfanylhexadecane.

Molecular Properties

Compound Name1-octylsulfonylsulfanylhexadecane
PubChem CID24209
Molecular FormulaC24H50O2S2
Molecular Weight434.80 g/mol
Exact Mass434.33
IUPAC Name1-octylsulfonylsulfanylhexadecane
SMILESCCCCCCCCCCCCCCCCSS(=O)(=O)CCCCCCCC
InChIInChI=1S/C24H50O2S2/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
InChIKeyKHMGNPHNXZGWBT-UHFFFAOYSA-N
XLogP8.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.80
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium caprylyl sulfonate
CID 23669624
Sodium laurylsulfonate
CID 23665726
Sodium cetylsulfonate
CID 23665769
1-decanesulfonic acid, sodium salt
CID 2724181
1-Octanesulfonyl chloride
CID 82261
1-Hexadecanesulfonyl chloride
CID 96923
1-Hexadecanesulfonyl fluoride
CID 3572
Dodecylsulfonyl chloride
CID 66280
Sodium myristylsulfonate
CID 23693105
Sodium C14-16 Olefin Sulfonate
CID 23675778
Sodium pentadecane-1-sulphonate
CID 23670835
Ferritin from Horse Spleen
CID 6419224

Frequently Asked Questions

What is the IUPAC name of 1-octylsulfonylsulfanylhexadecane?
The IUPAC name of 1-octylsulfonylsulfanylhexadecane (CID 24209) is 1-octylsulfonylsulfanylhexadecane.
What is the SMILES notation for 1-octylsulfonylsulfanylhexadecane?
The canonical SMILES for 1-octylsulfonylsulfanylhexadecane is CCCCCCCCCCCCCCCCSS(=O)(=O)CCCCCCCC.
What is the InChIKey of 1-octylsulfonylsulfanylhexadecane?
The InChIKey is KHMGNPHNXZGWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O2S2/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 1-octylsulfonylsulfanylhexadecane?
1-octylsulfonylsulfanylhexadecane has a molecular weight of 434.80 g/mol, XLogP of 8.89, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylsulfonylsulfanylhexadecane is sourced from PubChem (CID 24209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).