Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9070826

Structure

InChI Key CRGIYPZDEQHQFH-UHFFFAOYSA-N
Smiles C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C(=C)C
InChI
InChI=1S/C16H16F15NO4S/c1-8(2)9(33)36-7-5-4-6-32(3)37(34,35)16(30,31)14(25,26)12(21,22)10(17,18)11(19,20)13(23,24)15(27,28)29/h1,4-7H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16F15N1O4S1
Molecular Weight 603.06
AlogP 5.48
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 63.68
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 67906-38-1
NORMAN SUSDAT
PubChem 106084
ChemSpider 95569.0