Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10193639

Structure

InChI Key SSTHBHCRNGPPAI-UHFFFAOYSA-N
Smiles C(O)CN([S](=O)(=O)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)CCO
InChI
InChI=1S/C12H10F17NO4S/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)35(33,34)30(1-3-31)2-4-32/h31-32H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10F17N1O4S1
Molecular Weight 587.01
AlogP 3.57
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 77.84
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 40630-61-3
NORMAN SUSDAT
PubChem 3016206
ChemSpider 2284195.0