58734785
  -OEChem-05052410582D

 52 52  0     0  0  0  0  0  0999 V2000
    3.7320    5.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -4.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -5.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -5.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -4.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -6.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -6.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -7.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -6.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.6550    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 19  1  0  0  0  0
  3 52  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58734785

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MQBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQQACAAADACAWAgyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-dodecyl-3-fluoro-benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-dodecyl-3-fluorobenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-dodecyl-3-fluorobenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-dodecyl-3-fluorobenzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-dodecyl-3-fluoranyl-benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-fluoro-4-lauryl-besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H29FO3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(15-18(16)19)23(20,21)22/h13-15H,2-12H2,1H3,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ONHHZUZLUCXBRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
344.18214412

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29FO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
344.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC1=C(C=C(C=C1)S(=O)(=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC1=C(C=C(C=C1)S(=O)(=O)O)F

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.18214412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  19  8
17  20  8
19  22  8
20  23  8
21  22  8
21  23  8

$$$$