TRIPOTASSIUM 4,5-DIHYDRO-4-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE

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

Structure

InChI Key FXDZTRRZZIKKMQ-UHFFFAOYSA-K
Smiles [K+].[K+].[K+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC(=CC=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-]
InChI
InChI=1/C19H18N4O13S3.3K/c1-35-15-7-6-13(37(27,28)9-8-36-39(32,33)34)10-14(15)20-21-16-17(19(25)26)22-23(18(16)24)11-2-4-12(5-3-11)38(29,30)31;;;/h2-7,10,16H,8-9H2,1H3,(H,25,26)(H,29,30,31)(H,32,33,34);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N4O13S3
Molecular Weight 719.87
AlogP -10.53
Hydrogen Bond Acceptor 16.0
Number of Rotational Bond 11.0
Polar Surface Area 264.52
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 97416-97-2
NORMAN SUSDAT
PubChem 3024888
CONTENTS