SODIUM 1-PROPYL 9(OR 10)-(SULPHOOXY)OCTADECANOATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key LAQCXFWDWCRAKT-UHFFFAOYSA-N
Smiles [Na+].CCCCCCCCCC(CCCCCCCC(=O)OCCC)O[S]([O-])(=O)=O
InChI
InChI=1S/C21H42O6S/c1-3-5-6-7-8-10-13-16-20(27-28(23,24)25)17-14-11-9-12-15-18-21(22)26-19-4-2/h20H,3-19H2,1-2H3,(H,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H42O6S1
Molecular Weight 422.27
AlogP 6.0
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 20.0
Polar Surface Area 89.9
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 68517-12-4
NORMAN SUSDAT
CONTENTS