58734576
  -OEChem-04182423262D

 52 53  0     0  0  0  0  0  0999 V2000
    3.4030    1.2673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835   -1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519   -2.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   -3.3872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918   -2.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762   -2.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5033   -1.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -1.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -1.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635   -1.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763   -2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    3.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4573    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 11  1  0  0  0  0
  2 52  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  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 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58734576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADwCAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAP0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-tert-butyl-1,3-diisopropyl-naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-tert-butyl-1,3-di(propan-2-yl)-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-<I>tert</I>-butyl-1,3-di(propan-2-yl)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
5-tert-butyl-1,3-di(propan-2-yl)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-tert-butyl-1,3-di(propan-2-yl)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-tert-butyl-1,3-diisopropyl-naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O3S/c1-12(2)15-11-16-14(9-8-10-17(16)20(5,6)7)18(13(3)4)19(15)24(21,22)23/h8-13H,1-7H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
AKNKOOIBNZSUOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
348.17591592

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=C2C=CC=C(C2=C1)C(C)(C)C)C(C)C)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=C2C=CC=C(C2=C1)C(C)(C)C)C(C)C)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.17591592

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  11  8
10  13  8
18  20  8
19  20  8
6  13  8
6  7  8
6  9  8
7  18  8
8  11  8
8  9  8
9  19  8

$$$$