3-HYDROXY-4-[(4-METHYL-2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT

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

Structure

InChI Key CRJYQSPBRUVRME-VHEBQXMUSA-N
Smiles [Na+].[Na+].[Na+].Cc1ccc(NN=C2/C(=O)C(=Cc3cc(ccc23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O
InChI
InChI=1S/C17H14N2O10S3/c1-9-2-5-13(14(6-9)31(24,25)26)18-19-16-12-4-3-11(30(21,22)23)7-10(12)8-15(17(16)20)32(27,28)29/h2-8,16H,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b19-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N2O10S3
Molecular Weight 501.98
AlogP 2.12
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 204.9
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 61617-66-1
NORMAN SUSDAT
CONTENTS