22725745
  -OEChem-05092421162D

 95 94  0     0  0  0  0  0  0999 V2000
    6.1661    3.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   12.3531    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    6.1661    4.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1661    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   12.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   13.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   11.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   12.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   12.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   14.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   12.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   14.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    9.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   12.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   12.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   15.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   12.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   16.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    8.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   12.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   12.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   17.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   13.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   13.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   11.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   11.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   13.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   12.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080   11.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080   11.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   11.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   11.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   12.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   12.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   13.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   14.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581   11.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581   10.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297   13.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326   13.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   11.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   11.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   15.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   14.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    9.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080   10.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   11.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   11.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   12.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   12.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   15.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   16.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    9.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    8.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617   13.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647   13.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   11.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   11.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   17.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   16.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    7.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    8.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192   11.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662   12.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2392   12.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   12.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   11.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   17.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   18.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   17.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 11  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 12  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 13  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 14  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 15  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 16  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 17  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 18  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 19  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 20  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 21  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 22  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 23  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 24  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 25  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 26  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 27  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 28  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 29  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 27 82  1  0  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 89  1  0  0  0  0
 33 36  1  0  0  0  0
 33 90  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 36  2  0  0  0  0
 35 94  1  0  0  0  0
 36 95  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22725745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAJAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAwAAAAADACIWAAyAYAAACKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylbenzenesulfonate;tetrahexylphosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbenzenesulfonate;tetrahexylphosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylbenzenesulfonate;tetrahexylphosphanium

> <PUBCHEM_IUPAC_NAME>
2-methylbenzenesulfonate;tetrahexylphosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylbenzenesulfonate;tetrahexylphosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbesylate;tetrahexylphosphonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H52P.C7H8O3S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-6-4-2-3-5-7(6)11(8,9)10/h5-24H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
DFSFOTODBVSNJS-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
542.39225391

> <PUBCHEM_MOLECULAR_FORMULA>
C31H59O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
542.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CC1=CC=CC=C1S(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CC1=CC=CC=C1S(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.39225391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  31  8
30  32  8
31  33  8
32  35  8
33  36  8
35  36  8

$$$$