46244982
  -OEChem-04252412362D

 71 71  0     0  0  0  0  0  0999 V2000
   11.7953    3.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.5500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7953    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   12.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   10.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   10.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   10.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    7.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    7.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360   12.8600    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 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 27  1  0  0  0  0
  3 63  1  0  0  0  0
  6 71  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  2  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46244982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAQACAAADACAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAAAAAAEAAAgAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-dodecylbenzenesulfonic acid;4-methylbenzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-dodecylbenzenesulfonic acid;4-methylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-dodecylbenzenesulfonic acid;4-methylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-dodecylbenzenesulfonic acid;4-methylbenzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-dodecylbenzenesulfonic acid;4-methylbenzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-laurylbesylic acid;tosylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-6-2-4-7(5-3-6)11(8,9)10/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-5H,1H3,(H,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
YOUALZHMNKXFGF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
498.21098127

> <PUBCHEM_MOLECULAR_FORMULA>
C25H38O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
498.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.21098127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
20  21  8
20  23  8
21  24  8
23  25  8
24  26  8
25  26  8
27  29  8
27  30  8
28  31  8
28  32  8
29  31  8
30  32  8

$$$$