BENZOIC ACID, 4-[[[3-[[2-HYDROXY-3-[[(2-METHOXYPHENYL)AMINO]CARBONYL]-1-NAPHTHALENYL]AZO]-4-METHYLPHENYL]SULFONYL]OXY]-, METHYL ESTER

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1072470

Structure

InChI Key JZUDMLNXWNHULI-UHFFFAOYSA-N
Smiles O=C(OC)C1=CC=C(OS(=O)(=O)C2=CC=C(C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC=5C=CC=CC5OC)=C2)C)C=C1
InChI
InChI=1/C33H27N3O8S/c1-20-12-17-24(45(40,41)44-23-15-13-21(14-16-23)33(39)43-3)19-28(20)35-36-30-25-9-5-4-8-22(25)18-26(31(30)37)32(38)34-27-10-6-7-11-29(27)42-2/h4-19,37H,1-3H3,(H,34,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H27N3O8S
Molecular Weight 625.15
AlogP 7.47
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 156.44
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 72066-77-4
NORMAN SUSDAT
PubChem 166219
CONTENTS