29249
  -OEChem-04182421062D

 52 52  0     1  0  0  0  0  0999 V2000
    6.3301    4.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  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 15  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 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  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
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADQCAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-ethyldecyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-dodecan-3-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-dodecan-3-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-dodecan-3-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-dodecan-3-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-ethyldecyl)besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3S/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)

> <PUBCHEM_IUPAC_INCHIKEY>
QJRVOJKLQNSNDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
326.19156599

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
326.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.19156599

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
12  17  8
16  19  8
17  20  8
19  21  8
20  21  8
5  10  3

$$$$