5-BENZOXAZOLESULFONIC ACID, 2-[[1,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULFOPHENYL)-4H-PYRAZOL-4-YLIDENE]ETHYLIDENE]-3-ETHYL-2,3-DIHYDRO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0072225

Structure

InChI Key MMSRNPCMCXOHKO-UHFFFAOYSA-N
Smiles CCn1/c(=C/C=C/2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)O)C)/oc2ccc(cc12)S(=O)(=O)O
InChI
InChI=1S/C21H19N3O8S2/c1-3-23-18-12-16(34(29,30)31)8-10-19(18)32-20(23)11-9-17-13(2)22-24(21(17)25)14-4-6-15(7-5-14)33(26,27)28/h4-12H,3H2,1-2H3,(H,26,27,28)(H,29,30,31)/b17-9+,20-11-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19N3O8S2
Molecular Weight 505.06
AlogP 2.59
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 153.88
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 71042-69-8
NORMAN SUSDAT
PubChem 116988
ChemSpider 4942506.0
CONTENTS