2,​2'-​[(1E)​-​[1,​1'-​BIPHENYL]​-​4,​4'-​DIYLDI-​2,​1-​ETHENEDIYL]​BIS-BENZENESULFONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Surfactants
Molecule Category Free-form
EPA CompTox DTXSID30892591

Structure

InChI Key SQAKQVFOMMLRPR-IWGRKNQJSA-N
Smiles OS(=O)(=O)C1=C(C=CC2=CC=C(C=C2)C2=CC=C(C=CC3=C(C=CC=C3)S(O)(=O)=O)C=C2)C=CC=C1
InChI
InChI=1S/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)/b19-13+,20-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22O6S2
Molecular Weight 518.09
AlogP 6.19
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 108.74
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 334756-45-5
NORMAN SUSDAT
CONTENTS