1,3-BIS(2-(PERFLUORO-7-METHYLOCTYL)-1-ETHYLSULFANYL)PROPAN-2-YL {4-METHYL-3-[(2-METHYLAZIRIDINE-1-CARBONYL)AMINO]PHENYL}CARBAMATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70880457

Structure

InChI Key KOTYYFRBCSIWOF-UHFFFAOYSA-N
Smiles CC1CN1C(=O)NC1=CC(NC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=CC=C1C
InChI
InChI=1S/C37H27F38N3O3S2/c1-13-3-4-15(9-17(13)77-18(79)78-10-14(78)2)76-19(80)81-16(11-82-7-5-20(38,39)24(44,45)28(52,53)32(60,61)30(56,57)26(48,49)22(42,34(64,65)66)35(67,68)69)12-83-8-6-21(40,41)25(46,47)29(54,55)33(62,63)31(58,59)27(50,51)23(43,36(70,71)72)37(73,74)75/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,76,80)(H,77,79)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H27F38N3O3S2
Molecular Weight 1347.09
AlogP 16.71
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 25.0
Polar Surface Area 77.42
Heavy Atoms 83.0

Cross References

Resources Reference
CAS NUMBER 53122-42-2
NORMAN SUSDAT
PubChem 85470765
CONTENTS