SULFONAMIDES, C4-8-ALKANE, PERFLUORO, N-ETHYL-N-(HYDROXYETHYL)-, POLYMER WITH 1,1'-METHYLENEBIS[4-ISOCYANATOBENZENE] AND POLYMETHYLENEPOLYPHENYLENE ISOCYANATE, 2-ETHYLHEXYL ESTERS, ME ET KETONE OXIME-BLOCKED

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60882703

Structure

InChI Key SJENKDGKIYUBGZ-HDCDBCLTSA-N
Smiles [H]c1cc(C([H])([H])c2ccc(N([H])C(=O)OCCN(CC)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)cc2)ccc1N([H])C(=O)ON=C(C)CC.[H]N(C(=O)OCC([H])(CC)CCCC)c1ccc(Cc2ccc(N([H])C(=O)ON=C(C)CC)cc2)cc1
InChI
InChI=1S/C31H29F17N4O6S.C27H37N3O4/c1-4-17(3)51-58-23(54)50-21-12-8-19(9-13-21)16-18-6-10-20(11-7-18)49-22(53)57-15-14-52(5-2)59(55,56)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46;1-5-8-9-21(7-3)19-33-26(31)28-24-14-10-22(11-15-24)18-23-12-16-25(17-13-23)29-27(32)34-30-20(4)6-2/h6-13H,4-5,14-16H2,1-3H3,(H,49,53)(H,50,54);10-17,21H,5-9,18-19H2,1-4H3,(H,28,31)(H,29,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H29F17N4O6S1
Molecular Weight 1375.43
AlogP 17.16
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 30.0
Polar Surface Area 215.42
Heavy Atoms 93.0

Cross References

Resources Reference
CAS NUMBER 178535-22-3
NORMAN SUSDAT
CONTENTS