ContaminantDB: Showing structure for CHEM013962: 1,2,2,3,3,4,4,5,5,6-Decafluoro-6-(trifluoromethyl)cyclohexanesulfonyl fluoride

110051
  -OEChem-10101915323D

24 24  0     1  0  0  0  0  0999 V2000
   -2.1657   -1.3196    0.1850 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -0.4594   -1.6793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    0.7005    1.6571 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -2.7214   -0.5617 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -1.7677    1.3912 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    1.6095   -1.4008 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    2.5589    0.5515 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.8443   -1.6614 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7880    0.0866 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    0.9290   -0.0752 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    0.2923    1.6633 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -2.8004   -0.3706 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    2.0251   -1.4404 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    1.3343    0.1981 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    2.9802    0.5182 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.4338    1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -0.6580   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -0.5865   -0.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4222    0.8185    0.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5294   -1.5232    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    1.3675   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -0.9467   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.4167    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    1.8165   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  2  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110051

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
13
18
3
11
10
19
21
14
7
12
5
4
17
20
9
16
22
6
15
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.39
10 -0.34
11 -0.34
12 -0.2
13 -0.34
14 -0.34
15 -0.34
16 -0.65
17 -0.65
18 0.45
19 0.34
2 -0.34
20 0.68
21 0.68
22 0.68
23 0.68
24 1.02
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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_CONFORMER_ID>
0001ADE300000001

> <PUBCHEM_MMFF94_ENERGY>
33.0198

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18411418376033113612
10948715 1 17975137539225143916
10967382 1 18339922726799672159
11578080 2 17202178880987508537
12423570 1 13721434403477429077
13140716 1 18336830908850556619
13172582 1 17906741645425321603
14223421 5 18411414042331997304
144361 1 18343021051661203963
15001771 113 18411425028810867573
15881359 60 17983267585872317320
16945 1 18198064870291867962
20691752 17 18041278764932496877
21501502 16 18411700941625529832
22344851 341 18339075999703870258
2334 1 18411138022074509186
23419403 2 17181313521393572092
23559900 14 18054511306191077990
2748010 2 18341049627613236398
589210 1 18339643343308465355
81228 2 18334860506730563817

> <PUBCHEM_SHAPE_MULTIPOLES>
384.19
3.66
2.91
1.3
0.03
0.4
0.04
-0.62
0.06
-0.73
-0.07
0.04
-0.03
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.208

> <PUBCHEM_SHAPE_VOLUME>
206.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013962: 1,2,2,3,3,4,4,5,5,6-Decafluoro-6-(trifluoromethyl)cyclohexanesulfonyl fluoride

Structure for CHEM013962: 1,2,2,3,3,4,4,5,5,6-Decafluoro-6-(trifluoromethyl)cyclohexanesulfonyl fluoride