58800735
  -OEChem-05102406262D

 48 49  0     0  0  0  0  0  0999 V2000
    2.8660   -1.0223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    2.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228    1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400    2.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    2.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    1.9618    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
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 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  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58800735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQAAAAADQCAWAAyAcAAAAKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,5-triisopropylnaphthalene-2-sulfonate

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,5-triisopropylnaphthalene-2-sulfonate

> <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)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
BGNVCPPQUBKNCV-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
333.15244083

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25O3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
333.5

> <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>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.15244083

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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  9  8
6  13  8
6  9  8
7  15  8
7  8  8
8  12  8
8  13  8

$$$$