23668364
  -OEChem-04252400142D

 46 45  0     0  0  0  0  0  0999 V2000
   12.3923    2.2500    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5263    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5263    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23668364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAQAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACAWAAyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;2-decylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;2-decylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
potassium;2-decylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
potassium;2-decylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;2-decylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;2-decylbesylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O3S.K/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19;/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
YSNZYRHNHWGBOW-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
336.11614731

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25KO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[K+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[K+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.11614731

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8

$$$$