4,4'-OXYBIS[DODECYLBENZENESULPHONIC] ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80990197

Structure

InChI Key DGOKVTWHRCIZOX-UHFFFAOYSA-N
Smiles O=S(=O)(O)C1=CC=C(OC2=CC=C(C(=C2)CCCCCCCCCCCC)S(=O)(=O)O)C=C1CCCCCCCCCCCC
InChI
InChI=1/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-23-31-29-33(25-27-35(31)44(37,38)39)43-34-26-28-36(45(40,41)42)32(30-34)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3,(H,37,38,39)(H,40,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H58O7S2
Molecular Weight 666.36
AlogP 10.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 26.0
Polar Surface Area 117.97
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 69929-03-9
NORMAN SUSDAT
CONTENTS