DISODIUM 1-HEXADECYL 2-SULPHONATOSUCCINATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20962318

Structure

InChI Key WSOLVYCTMKJMBJ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])CC(C(=O)OCCCCCCCCCCCCCCCC)S(=O)(=O)[O-]
InChI
InChI=1/C20H38O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-20(23)18(17-19(21)22)28(24,25)26;;/h18H,2-17H2,1H3,(H,21,22)(H,24,25,26);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H38O7S
Molecular Weight 466.2
AlogP -2.93
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 19.0
Polar Surface Area 123.63
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 42160-83-8
NORMAN SUSDAT
PubChem 11970503
CONTENTS