DISODIUM P-[4,5-DIHYDRO-4-[[2-METHOXY-5-[[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 UNHUHGRYERTMRH-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-]
InChI
InChI=1/C19H20N4O11S3.2Na/c1-12-18(19(24)23(22-12)13-3-5-14(6-4-13)36(27,28)29)21-20-16-11-15(7-8-17(16)33-2)35(25,26)10-9-34-37(30,31)32;;/h3-8,11,18H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N4O11S3
Molecular Weight 619.99
AlogP -5.27
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 10.0
Polar Surface Area 224.39
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 31237-03-3
NORMAN SUSDAT
PubChem 11970460
CONTENTS