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

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key SMFFPJXMOAERFY-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=C(C(=CC2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C)C3=CC=CC(=C3)S(=O)(=O)[O-]
InChI
InChI=1/C20H22N4O11S3.2Na/c1-12-9-16(17(34-3)11-18(12)36(26,27)8-7-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-5-4-6-15(10-14)37(28,29)30;;/h4-6,9-11,19H,7-8H2,1-3H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N4O11S3
Molecular Weight 634.01
AlogP -4.96
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 10.0
Polar Surface Area 224.39
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 84083-09-0
NORMAN SUSDAT
PubChem 11970782
CONTENTS