DISODIUM 2,5-DICHLORO-4-[4,5-DIHYDRO-4-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE

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

Structure

InChI Key RPCAXWCLDQZWJF-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C3=CC(Cl)=C(C=C3Cl)S(=O)(=O)[O-]
InChI
InChI=1/C19H18Cl2N4O11S3.2Na/c1-10-18(19(26)25(24-10)15-8-13(21)17(9-12(15)20)38(29,30)31)23-22-14-7-11(3-4-16(14)35-2)37(27,28)6-5-36-39(32,33)34;;/h3-4,7-9,18H,5-6H2,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18Cl2N4O11S3
Molecular Weight 687.92
AlogP -3.96
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 10.0
Polar Surface Area 224.39
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 50663-00-8
NORMAN SUSDAT
PubChem 3016541
CONTENTS