BENZENESULFONIC ACID, 4-[4,5-DIHYDRO-4-[3-[5-HYDROXY-3-METHYL-1-(4-SULFOPHENYL)-1H-PYRAZOL-4-YL]-2-PROPENYLIDENE]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4074358

Structure

InChI Key FNDCLGUEMQQMSV-UHFFFAOYSA-N
Smiles Cc1c(C=CC=C2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)O)C)c(=O)n([nH]1)c1ccc(cc1)S(=O)(=O)O
InChI
InChI=1S/C23H20N4O8S2/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36(30,31)32)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(33,34)35/h3-13,24H,1-2H3,(H,30,31,32)(H,33,34,35)/b4-3+,21-5-

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20N4O8S2
Molecular Weight 544.07
AlogP 2.33
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 179.2
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 24704-54-9
NORMAN SUSDAT
ChemSpider 20475491.0
CONTENTS