SODIUM 1-PROPYL 9(OR 10)-SULPHONATOOCTADECANOATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII X93KL4Q4KW

Structure

InChI Key QBXNSSYWIGRYHB-UHFFFAOYSA-N
Smiles [Na+].CCCCCCCCCC(CCCCCCCC(=O)OCCC)[S]([O-])(=O)=O
InChI
InChI=1S/C21H42O5S/c1-3-5-6-7-8-10-13-16-20(27(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 C21H42O5S1
Molecular Weight 406.28
AlogP 6.07
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 19.0
Polar Surface Area 80.67
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 68425-62-7
NORMAN SUSDAT
FDA SRS X93KL4Q4KW
CONTENTS