22592700
  -OEChem-04262405562D

 71 70  0     0  0  0  0  0  0999 V2000
    4.4340    3.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.6210    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    4.4340    4.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4340    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   11.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    9.7550    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
    2.2690   10.6210    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
    4.0010    8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   13.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    8.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1569    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
    3.5680    2.1200    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
    3.5680    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    2.6200    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    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   11.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   11.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    9.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   10.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   10.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   10.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   11.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   11.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   11.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   12.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    9.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    8.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   13.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   12.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    7.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    8.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   10.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   10.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   11.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   11.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   13.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   14.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   14.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    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 22  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 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 65  1  0  0  0  0
 25 28  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  2  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22592700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAJAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAwAAAAADACIWAAyAYAAACKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylbenzenesulfonate;tetrabutylphosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbenzenesulfonate;tetrabutylphosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylbenzenesulfonate;tetrabutylphosphanium

> <PUBCHEM_IUPAC_NAME>
2-methylbenzenesulfonate;tetrabutylphosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylbenzenesulfonate;tetrabutylphosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbesylate;tetrabutylphosphonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H36P.C7H8O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-4-2-3-5-7(6)11(8,9)10/h5-16H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
FBZAYJWKPGSCKU-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
430.26705340

> <PUBCHEM_MOLECULAR_FORMULA>
C23H43O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
430.6

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

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

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.26705340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
22  23  8
22  24  8
23  25  8
24  27  8
25  28  8
27  28  8

$$$$