Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10881064

Structure

InChI Key HAONZHJETGCXMD-UHFFFAOYSA-N
Smiles OCCN(CCO)S(=O)(=O)C1=CC=C(OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C=C1
InChI
InChI=1S/C20H14F19NO5S/c21-14(22,23)11(13(18(31,32)33,16(27,28)19(34,35)36)17(29,30)20(37,38)39)12(15(24,25)26)45-9-1-3-10(4-2-9)46(43,44)40(5-7-41)6-8-42/h1-4,41-42H,5-8H2/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14F19N1O5S1
Molecular Weight 741.03
AlogP 6.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 87.07
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 93819-97-7
NORMAN SUSDAT
PubChem 3022511
ChemSpider 4896806.0