Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5WDA23F5XA
EPA CompTox DTXSID30239942

Structure

InChI Key OCCOAYPOGQDEOQ-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C12F26S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)39-40-12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34

Physicochemical Descriptors

Property Name Value
Molecular Formula C12F26S2
Molecular Weight 701.9
AlogP 9.76
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 11.0
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 93962-52-8
NORMAN SUSDAT
FDA SRS 5WDA23F5XA
PubChem 3023059
ChemSpider 2289369.0