Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9066673

Structure

InChI Key UTFFCBMSUHQFKN-UHFFFAOYSA-N
Smiles C1=C(NC(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)C(F)(F)F)CC)=O)C(=CC=C1NC(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)C(F)(F)F)CC)=O)C
InChI
InChI=1S/C33H26F34N4O8S2/c1-4-70(80(74,75)32(64,65)28(54,55)24(46,47)20(38,39)18(34,35)22(42,43)26(50,51)30(58,59)60)8-10-78-16(72)68-14-7-6-13(3)15(12-14)69-17(73)79-11-9-71(5-2)81(76,77)33(66,67)29(56,57)25(48,49)21(40,41)19(36,37)23(44,45)27(52,53)31(61,62)63/h6-7,12H,4-5,8-11H2,1-3H3,(H,68,72)(H,69,73)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H26F34N4O8S2
Molecular Weight 1316.06
AlogP 12.36
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 26.0
Polar Surface Area 158.4
Heavy Atoms 81.0

Cross References

Resources Reference
CAS NUMBER 21055-88-9
NORMAN SUSDAT
PubChem 167959
ChemSpider 146924.0