1-ISOPROPYL 9(OR 10)-(SULPHOOXY)OCTADECANOATE

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

Structure

InChI Key WTXGRDDEGGBKSK-UHFFFAOYSA-N
Smiles CCCCCCCCC(CCCCCCCCC(=O)OC(C)C)O[S](O)(=O)=O
InChI
InChI=1S/C21H42O6S/c1-4-5-6-7-10-13-16-20(27-28(23,24)25)17-14-11-8-9-12-15-18-21(22)26-19(2)3/h19-20H,4-18H2,1-3H3,(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 19.0
Polar Surface Area 89.9
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 68015-70-3
NORMAN SUSDAT
CONTENTS