Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70464615

Structure

InChI Key HNEIKMUHLLYTLP-UHFFFAOYSA-N
Smiles OC1=CC=C(SCCC(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=C1
InChI
InChI=1S/C16H9F17OS/c17-9(18,5-6-35-8-3-1-7(34)2-4-8)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4,34H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H9F17O1S1
Molecular Weight 572.01
AlogP 7.88
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 20.23
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 142623-70-9
NORMAN SUSDAT
PubChem 11398975
ChemSpider 9573875.0