22118182
  -OEChem-05032420392D

 49 50  0     0  0  0  0  0  0999 V2000
    2.8660   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1200    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  8  1  0  0  0  0
  2 49  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22118182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADQCAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,4-triisopropylnaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,4-tri(propan-2-yl)-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,4-tri(propan-2-yl)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
1,3,4-tri(propan-2-yl)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,4-tri(propan-2-yl)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,4-triisopropylnaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3S/c1-11(2)16-14-9-7-8-10-15(14)17(12(3)4)19(23(20,21)22)18(16)13(5)6/h7-13H,1-6H3,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NMXRAKSHIRKPGG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
334.16026586

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=C(C2=CC=CC=C21)C(C)C)S(=O)(=O)O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=C(C2=CC=CC=C21)C(C)C)S(=O)(=O)O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.16026586

> <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>
10  12  8
10  18  8
12  19  8
18  22  8
19  23  8
22  23  8
5  6  8
5  8  8
6  10  8
7  12  8
7  8  8

$$$$