23705716
  -OEChem-04192403022D

 43 42  0     0  0  0  0  0  0999 V2000
   11.5263    2.2500    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.6603    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -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 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23705716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAQAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACAWAAyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;2-nonylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;2-nonylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
potassium;2-nonylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
potassium;2-nonylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;2-nonylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;2-nonylbesylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O3S.K/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19(16,17)18;/h9-10,12-13H,2-8,11H2,1H3,(H,16,17,18);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NDAFRAKJGMPMRA-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
322.10049725

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23KO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
322.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[K+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[K+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.10049725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8

$$$$