1,3-BIS((PERFLUORO-5-METHYLHEXYL)ETHYLTHIO)PROP-2-YL (4-METHYL-3-(((2-METHYL-1-AZIRIDINYL)CARBONYL)AMINO)PHENYL)CARBAMATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60880961

Structure

InChI Key QGLDRYPRFCXNCR-UHFFFAOYSA-N
Smiles CC1CN1C(=O)NC1=CC(NC(=O)OC(CSCCC(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)(C(F)(F)F)C(F)(F)F)=CC=C1C
InChI
InChI=1S/C33H27F30N3O3S2/c1-13-3-4-15(9-17(13)65-18(67)66-10-14(66)2)64-19(68)69-16(11-70-7-5-20(34,35)24(40,41)28(48,49)26(44,45)22(38,30(52,53)54)31(55,56)57)12-71-8-6-21(36,37)25(42,43)29(50,51)27(46,47)23(39,32(58,59)60)33(61,62)63/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,64,68)(H,65,67)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H27F30N3O3S2
Molecular Weight 1147.1
AlogP 14.17
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 21.0
Polar Surface Area 77.42
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 72779-05-6
NORMAN SUSDAT
PubChem 85981965
ChemSpider 23352744.0
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