60055035
  -OEChem-04242422092D

 49 49  0     1  0  0  0  0  0999 V2000
    5.4641    1.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    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  9  1  0  0  0  0
  2 49  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60055035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADQCAWAAyAYAAAIKAAiBCAHBCAEAgAAAAiBAAAIgIICKAERCAIAAggAAIiAcAgMAOkAACAAAEAAAgAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropyl-2,6-disec-butyl-benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-di(butan-2-yl)-4-propan-2-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-di(butan-2-yl)-4-propan-2-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2,6-di(butan-2-yl)-4-propan-2-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-di(butan-2-yl)-4-propan-2-yl-benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropyl-2,6-disec-butyl-besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O3S/c1-7-12(5)15-9-14(11(3)4)10-16(13(6)8-2)17(15)21(18,19)20/h9-13H,7-8H2,1-6H3,(H,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
WWHLXNVSXVRTON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
312.17591592

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
312.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1=CC(=CC(=C1S(=O)(=O)O)C(C)CC)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1=CC(=CC(=C1S(=O)(=O)O)C(C)CC)C(C)C

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.17591592

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  11  8
10  12  8
5  11  8
5  9  8
6  12  8
6  9  8
7  16  3
8  17  3

$$$$