DISODIUM 4-(4-((4-METHYLPHENYL)SULPHONYLOXY)PHENYLAZO)-4'-(5-HYDROXY-3-METHYL-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YLAZO)-1,1'-BIPHENYL-3-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90889649

Structure

InChI Key DBWXHWIECBQPCI-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)N2N=C(C(N=NC=3C=CC(=CC3)C4=CC=C(N=NC5=CC=C(OS(=O)(=O)C6=CC=C(C=C6)C)C=C5)C(=C4)S(=O)(=O)[O-])=C2O)C
InChI
InChI=1/C35H28N6O10S3.2Na/c1-22-3-16-31(17-4-22)54(49,50)51-29-14-10-27(11-15-29)36-38-32-20-7-25(21-33(32)53(46,47)48)24-5-8-26(9-6-24)37-39-34-23(2)40-41(35(34)42)28-12-18-30(19-13-28)52(43,44)45;;/h3-21,42H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H28N6O10S3
Molecular Weight 832.07
AlogP 0.99
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 245.26
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 15792-50-4
NORMAN SUSDAT
CONTENTS