dodecyl dodec-1-ene-1-sulfonate

C24H48O3S — CID 170848113

IUPACdodecyl dodec-1-ene-1-sulfonate
SMILESCCCCCCCCCCC=CS(=O)(=O)OCCCCCCCCCCCC
InChIInChI=1S/C24H48O3S/c1-3-5-7-9-11-13-15-17-19-21-23-27-28(25,26)24-22-20-18-16-14-12-10-8-6-4-2/h22,24H,3-21,23H2,1-2H3
InChIKeyFMAOXANUNOCPPB-UHFFFAOYSA-N
MW416.71 g/mol
LogP8.30
Rot. Bonds22

About dodecyl dodec-1-ene-1-sulfonate

dodecyl dodec-1-ene-1-sulfonate (PubChem CID 170848113) has the molecular formula C24H48O3S and a molecular weight of 416.71 g/mol. Its IUPAC name is dodecyl dodec-1-ene-1-sulfonate.

Molecular Properties

Compound Namedodecyl dodec-1-ene-1-sulfonate
PubChem CID170848113
Molecular FormulaC24H48O3S
Molecular Weight416.71 g/mol
Exact Mass416.33
IUPAC Namedodecyl dodec-1-ene-1-sulfonate
SMILESCCCCCCCCCCC=CS(=O)(=O)OCCCCCCCCCCCC
InChIInChI=1S/C24H48O3S/c1-3-5-7-9-11-13-15-17-19-21-23-27-28(25,26)24-22-20-18-16-14-12-10-8-6-4-2/h22,24H,3-21,23H2,1-2H3
InChIKeyFMAOXANUNOCPPB-UHFFFAOYSA-N
XLogP8.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.71
LogP ≤ 58.30
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

CID 172829566
CID 172829566
2-methylpropyl nonadec-1-ene-1-sulfonate
CID 175753595
disodium;hydride;tetradec-1-enylsulfonyl tetradec-1-ene-1-sulfonate
CID 173209963
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
1-(bromomethylsulfonyl)dec-1-ene
CID 54400319
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
[(Z)-octadec-9-enyl] hydroxymethanesulfonate
CID 174791093
tetradec-9-enyl hydrogen sulfate
CID 123445931
dec-4-enyl methanesulfonate
CID 123139134
[(Z)-octadec-9-enyl] benzenesulfonate
CID 87391110
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
CID 175110005

Frequently Asked Questions

What is the IUPAC name of dodecyl dodec-1-ene-1-sulfonate?
The IUPAC name of dodecyl dodec-1-ene-1-sulfonate (CID 170848113) is dodecyl dodec-1-ene-1-sulfonate.
What is the SMILES notation for dodecyl dodec-1-ene-1-sulfonate?
The canonical SMILES for dodecyl dodec-1-ene-1-sulfonate is CCCCCCCCCCC=CS(=O)(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl dodec-1-ene-1-sulfonate?
The InChIKey is FMAOXANUNOCPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O3S/c1-3-5-7-9-11-13-15-17-19-21-23-27-28(25,26)24-22-20-18-16-14-12-10-8-6-4-2/h22,24H,3-21,23H2,1-2H3.
What are the key properties of dodecyl dodec-1-ene-1-sulfonate?
dodecyl dodec-1-ene-1-sulfonate has a molecular weight of 416.71 g/mol, XLogP of 8.30, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl dodec-1-ene-1-sulfonate is sourced from PubChem (CID 170848113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).