SODIUM 6-AMINO-5-[[2-[[3-[[4-(TERT-BUTYL)PHENOXY]SULPHONYL]PHENYL]SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID201003083

Structure

InChI Key PACQBVQOTIYEDA-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC=3C=CC=CC3S(=O)(=O)C=4C=CC=C(C4)S(=O)(=O)OC5=CC=C(C=C5)C(C)(C)C)=C1
InChI
InChI=1/C32H29N3O9S3.Na/c1-32(2,3)21-12-14-22(15-13-21)44-47(42,43)24-8-6-7-23(18-24)45(37,38)29-10-5-4-9-27(29)34-35-31-26(33)16-11-20-17-25(46(39,40)41)19-28(36)30(20)31;/h4-19,36H,33H2,1-3H3,(H,39,40,41);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H29N3O9S3
Molecular Weight 717.09
AlogP 3.06
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 205.68
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 83027-50-3
NORMAN SUSDAT
PubChem 3019131
CONTENTS