CALCIUM ISODECYLBENZENESULPHONATE

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

Structure

InChI Key CKNPXKLNOLAXDF-UHFFFAOYSA-N
Smiles [Ca++].CC(C)CCCCCCCc1ccccc1[S]([O-])(=O)=O.CC(C)CCCCCCCc2ccccc2[S]([O-])(=O)=O
InChI
InChI=1S/C16H26O3S/c1-14(2)10-6-4-3-5-7-11-15-12-8-9-13-16(15)20(17,18)19/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26O3S1
Molecular Weight 298.16
AlogP 4.47
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 54.37
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 67890-05-5
NORMAN SUSDAT
CONTENTS