DISODIUM 5-CHLORO-6-[4,5-DIHYDRO-4-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]TOLUENE-3-SULPHONATE

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

Structure

InChI Key MDNHFVJYEPHAAQ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C3=C(Cl)C=C(C=C3C)S(=O)(=O)[O-]
InChI
InChI=1/C20H21ClN4O11S3.2Na/c1-11-8-14(38(29,30)31)9-15(21)19(11)25-20(26)18(12(2)24-25)23-22-16-10-13(4-5-17(16)35-3)37(27,28)7-6-36-39(32,33)34;;/h4-5,8-10,18H,6-7H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21ClN4O11S3
Molecular Weight 667.97
AlogP -4.31
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 18976-74-4
NORMAN SUSDAT
PubChem 86809
CONTENTS