58734536
  -OEChem-05102420152D

 43 44  0     0  0  0  0  0  0999 V2000
    4.5981   -1.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    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   -0.5950    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
    2.8660   -0.5950    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
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    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
    5.4641    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161   -1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -0.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403   -0.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -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  7  1  0  0  0  0
  2 43  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  2  0  0  0  0
 13 25  1  0  0  0  0
 14 20  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
58734536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADQCAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-diisopropyl-7-methyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-methyl-2,4-di(propan-2-yl)-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diisopropyl-7-methyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O3S/c1-10(2)14-9-15(11(3)4)17(21(18,19)20)16-8-12(5)6-7-13(14)16/h6-11H,1-5H3,(H,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
RDSAQHOOKOVKJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
306.12896573

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)C(=CC(=C2S(=O)(=O)O)C(C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)C(=CC(=C2S(=O)(=O)O)C(C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.12896573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  13  8
13  19  8
14  20  8
19  20  8
5  12  8
5  7  8
6  12  8
6  8  8
7  11  8
8  11  8
8  14  8

$$$$