23715380
  -OEChem-05122402442D

 58 57  0     1  0  0  0  0  0999 V2000
   13.2583    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2583    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2583    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  3  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
    9.7942   -0.2500    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
    8.0622   -0.2500    0.0000 C   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
   11.5263    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
    6.3301   -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
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    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
   12.3923   -1.7500    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
   14.1244   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -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
   12.0632    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.2250    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
    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
    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
    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
   12.1369    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    1.3326    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
    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
    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
   10.9703    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.7131    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
   11.8554   -2.0600    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
   14.6613   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -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
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 22  2  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23715380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADQCAWAAyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(1-ethyldodecyl)benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-tetradecan-3-ylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-tetradecan-3-ylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;2-tetradecan-3-ylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-tetradecan-3-ylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(1-ethyldodecyl)besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O3S.Na/c1-3-5-6-7-8-9-10-11-12-15-18(4-2)19-16-13-14-17-20(19)24(21,22)23;/h13-14,16-18H,3-12,15H2,1-2H3,(H,21,22,23);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
XRBJDPLMHXCYSF-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
376.20481037

> <PUBCHEM_MOLECULAR_FORMULA>
C20H33NaO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(CC)C1=CC=CC=C1S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(CC)C1=CC=CC=C1S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.20481037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  20  8
17  22  8
20  23  8
22  24  8
23  24  8
6  12  3

$$$$