4-[[2-[[2,5-DIMETHOXY-4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-1,3-DIOXOBUTYL]AMINO]-5-METHOXY-2-METHYLBENZENESULPHONIC ACID, SODIUM SALT

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

Structure

InChI Key PFHABTXROYOMKR-UHFFFAOYSA-N
Smiles [Na+].[Na+].COc1cc(c(C)cc1NC(=O)C(N=Nc2cc(OC)c(cc2OC)[S](=O)(=O)CCO[S]([O-])(=O)=O)C(C)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C22H27N3O14S3/c1-12-8-14(16(36-3)10-19(12)41(30,31)32)23-22(27)21(13(2)26)25-24-15-9-18(38-5)20(11-17(15)37-4)40(28,29)7-6-39-42(33,34)35/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27N3O14S3
Molecular Weight 653.07
AlogP 1.54
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 250.69
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 94158-87-9
NORMAN SUSDAT
CONTENTS