Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1072557

Structure

InChI Key JDZXXQOQZYTYCL-UHFFFAOYSA-N
Smiles C(N([S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C
InChI
InChI=1S/C20H14F25NO4S/c1-3-8(47)50-6-5-46(2)51(48,49)7-4-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h3H,1,4-7H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14F25N1O4S1
Molecular Weight 839.02
AlogP 7.92
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 18.0
Polar Surface Area 63.68
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 72276-06-3
NORMAN SUSDAT
PubChem 175021
ChemSpider 152596.0