58800736
  -OEChem-05102416422D

 49 50  0     0  0  0  0  0  0999 V2000
    3.4030   -1.0223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    2.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -3.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    2.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    2.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    1.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2123    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  7  1  0  0  0  0
  2 49  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 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
M  END
> <PUBCHEM_COMPOUND_CID>
58800736

> <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>
1,3,5-triisopropylnaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,5-tri(propan-2-yl)-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,5-tri(propan-2-yl)naphthalene-2-sulfonic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,5-triisopropylnaphthalene-2-sulfonic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
BGNVCPPQUBKNCV-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=CC=CC2=C(C(=C(C=C21)C(C)C)S(=O)(=O)O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=CC2=C(C(=C(C=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>
12  18  8
15  21  8
18  21  8
5  7  8
5  8  8
6  13  8
6  7  8
8  15  8
8  9  8
9  12  8
9  13  8

$$$$