Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90896616

Structure

InChI Key OFGMYVUFKMFVRX-UHFFFAOYSA-N
Smiles O=S(=O)(NCCN)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
InChI
InChI=1/C9H7F13N2O4S/c10-3(11)4(12)27-7(17,18)5(13,6(14,15)16)28-8(19,20)9(21,22)29(25,26)24-2-1-23/h24H,1-2,23H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7F13N2O4S
Molecular Weight 485.99
AlogP 2.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 90.65
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 64346-90-3
NORMAN SUSDAT
PubChem 116605