3(2H)-BENZOXAZOLEPROPANESULFONIC ACID, 2-[3-[3-[1,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULFOPHENYL)-4H-PYRAZOL-4-YLIDENE]-5,5-DIMETHYL-1-CYCLOHEXEN-1-YL]-2-PROPENYLIDENE]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1069663

Structure

InChI Key JEBBXXFVVHQLAN-UHFFFAOYSA-N
Smiles CC1=NN(C(=O)/C/1=C/1CC(C)(C)CC(=C1)/C=C/C=c/1oc2c(cccc2)n1CCCS(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O
InChI
InChI=1S/C31H33N3O8S2/c1-21-29(30(35)34(32-21)24-12-14-25(15-13-24)44(39,40)41)23-18-22(19-31(2,3)20-23)8-6-11-28-33(16-7-17-43(36,37)38)26-9-4-5-10-27(26)42-28/h4-6,8-15,18H,7,16-17,19-20H2,1-3H3,(H,36,37,38)(H,39,40,41)/b8-6+,28-11-,29-23-

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H33N3O8S2
Molecular Weight 639.17
AlogP 5.27
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 153.88
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 63059-65-4
NORMAN SUSDAT
PubChem 112550
ChemSpider 2299297.0
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