102317
  -OEChem-05062414122D

 26 26  0     0  0  0  0  0  0999 V2000
    5.5000    0.5670    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    1.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOcAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAgAAAACACCkBAwCIAAAACIACDSCAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[phenyl-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid [phenyl-(2,2,2-trifluoro-1-oxoethoxy)-lambda3-iodanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[phenyl-(2,2,2-trifluoroacetyl)oxy-&lambda;<SUP>3</SUP>-iodanyl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_NAME>
[phenyl-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[phenyl-[2,2,2-tris(fluoranyl)ethanoyloxy]-lambda3-iodanyl] 2,2,2-tris(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid [phenyl-(2,2,2-trifluoroacetyl)oxy-iodinanyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H5F6IO4/c11-9(12,13)7(18)20-17(6-4-2-1-3-5-6)21-8(19)10(14,15)16/h1-5H

> <PUBCHEM_IUPAC_INCHIKEY>
PEZNEXFPRSOYPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
429.91368

> <PUBCHEM_MOLECULAR_FORMULA>
C10H5F6IO4

> <PUBCHEM_MOLECULAR_WEIGHT>
430.04

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.91368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$