Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070887

Structure

InChI Key YCAARETZDBIMDL-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)CC)CO[P](OCCN([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)CC)(O)=O
InChI
InChI=1S/C22H19F30N2O8PS2/c1-3-53(64(57,58)21(49,50)17(39,40)13(31,32)9(23,24)11(27,28)15(35,36)19(43,44)45)5-7-61-63(55,56)62-8-6-54(4-2)65(59,60)22(51,52)18(41,42)14(33,34)10(25,26)12(29,30)16(37,38)20(46,47)48/h3-8H2,1-2H3,(H,55,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19F30N2O8P1S2
Molecular Weight 1103.98
AlogP 9.09
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 24.0
Polar Surface Area 130.52
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 67939-93-9
NORMAN SUSDAT
PubChem 163171
ChemSpider 143208.0