23707968
  -OEChem-05102423012D

 52 51  0     1  0  0  0  0  0999 V2000
    6.3301    4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3301    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.5369    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
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23707968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADQCAWAAyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-(1-ethyldecyl)benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-dodecan-3-ylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;4-dodecan-3-ylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;4-dodecan-3-ylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-dodecan-3-ylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-(1-ethyldecyl)besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3S.Na/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
HOXWFOVSCUWIEH-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
348.17351024

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29NaO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.17351024

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  18  8
17  20  8
18  21  8
20  22  8
21  22  8
6  11  3

$$$$