BENZENESULFONIC ACID, PENTADECYL-, SODIUM SALT

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

Structure

InChI Key QQBZFCFCMKHPPC-UHFFFAOYSA-N
Smiles [Na+].CCCCCCCCCCCCCCCc1ccccc1[S]([O-])(=O)=O;[K+].CCCCCCCCCCCCCCCc1ccccc1[S]([O-])(=O)=O
InChI
InChI=1S/C21H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20)25(22,23)24/h15-16,18-19H,2-14,17H2,1H3,(H,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H36O3S1
Molecular Weight 368.24
AlogP 6.57
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 54.37
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 30227-71-5
NORMAN SUSDAT
CONTENTS