ContaminantDB: Showing structure for CHEM011866: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-1-heptanesulfonyl fluoride

67635
  -OEChem-10101915303D

26 25  0     0  0  0  0  0  0999 V2000
    3.6397    0.5237    0.1596 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    1.5869   -1.0774 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    0.3448   -1.8297 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    1.9466    0.2590 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.0595    1.4867 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.8303   -2.0435 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -1.8563   -0.6462 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.2282    2.1399 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -1.3749    1.3492 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.9818   -0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.9133    1.4734 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -1.3284   -1.0135 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -1.6345    0.7681 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    1.8212    0.6365 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    1.3482   -1.0518 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    0.9611    0.7217 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -0.1076   -1.1255 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    0.2888    1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    0.7780   -1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    0.4789   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.7822    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.7338   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -0.2592    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.8116    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -0.6967    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    0.3802   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  2  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67635

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
70
57
67
12
84
60
27
46
4
96
88
58
13
75
18
22
87
99
69
6
78
50
61
25
51
32
36
53
47
24
94
92
7
42
49
33
35
77
2
81
55
26
20
85
83
23
71
9
66
82
59
15
10
90
64
97
41
28
65
8
48
3
95
19
5
72
38
16
54
39
52
14
17
44
74
37
62
31
98
63
89
30
45
11
40
29
43
91
86
76
79
73
21
80
68
93
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.39
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.2
15 -0.34
16 -0.34
17 -0.34
18 -0.65
19 -0.65
2 -0.34
20 0.68
21 0.68
22 0.68
23 0.68
24 0.79
25 0.68
26 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>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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_CONFORMER_ID>
0001083300000001

> <PUBCHEM_MMFF94_ENERGY>
13.8728

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18411697707594459187
10948715 1 18411411834497273912
11132069 177 18261106361876823694
12011746 2 18409168805650281588
12808571 1 15769786770781228634
13172582 1 14923943444352195970
13224815 77 16487538039507322570
13296908 3 18334022678506448234
13571099 22 18261112954398564847
13581323 91 17458349645446155989
13675066 3 14201396088340914340
14787075 74 17486200416569308986
14943859 89 15213019362352480937
15209289 33 8358260358277140605
15309172 13 18130790083479493742
15375358 24 18333730217013710006
16945 1 18265348217686427639
17349148 13 17775566442113798727
17834072 14 18261109677322570306
18186145 218 18040436551404120167
18981168 100 12031227221968374234
200 152 17632292376101365792
23402539 116 17458615740150280655
23557571 272 17894917377311044979
23559900 14 18187085019019175778
296302 2 17989486307907029537
3286 77 13326858799242042198
633830 44 16917078758457871360
74978 22 14707222048917466888
81228 2 17460320945204212644

> <PUBCHEM_SHAPE_MULTIPOLES>
410.8
7.07
1.65
1.57
0.18
0.11
0
-0.59
-0.09
0.24
-0.01
0.04
0.02
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.93

> <PUBCHEM_SHAPE_VOLUME>
228.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011866: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-1-heptanesulfonyl fluoride

Structure for CHEM011866: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-1-heptanesulfonyl fluoride