1-OCTANESULFONAMIDE, N,N',N''-[PHOSPHINYLIDYNETRIS(OXY-2,1-ETHANEDIYL)]TRIS[N-ETHYL-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUORO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40883819

Structure

InChI Key IIDCKPVDJNZQHD-UHFFFAOYSA-N
Smiles C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[S](=O)(=O)N(CC)CCO[P](=O)(OCCN(CC)[S](C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)OCCN(CC)[S](=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C36H27F51N3O10PS3/c1-4-88(102(92,93)34(82,83)28(67,68)22(55,56)16(43,44)13(37,38)19(49,50)25(61,62)31(73,74)75)7-10-98-101(91,99-11-8-89(5-2)103(94,95)35(84,85)29(69,70)23(57,58)17(45,46)14(39,40)20(51,52)26(63,64)32(76,77)78)100-12-9-90(6-3)104(96,97)36(86,87)30(71,72)24(59,60)18(47,48)15(41,42)21(53,54)27(65,66)33(79,80)81/h4-12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H27F51N3O10P1S3
Molecular Weight 1756.98
AlogP 16.0
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 39.0
Polar Surface Area 156.9
Heavy Atoms 104.0

Cross References

Resources Reference
CAS NUMBER 2250-98-8
NORMAN SUSDAT
PubChem 21151267
ChemSpider 20088035.0
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