58844056
  -OEChem-05132410532D

 42 43  0     0  0  0  0  0  0999 V2000
    2.8660   -0.7673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3660    0.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    2.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    2.2601    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
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  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 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  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 20  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 35  1  0  0  0  0
 18 36  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
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58844056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQAAAAADQCAWAAyAcAAAAKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-diisopropyl-5-methyl-naphthalene-2-sulfonate

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-diisopropyl-5-methyl-naphthalene-2-sulfonate

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

> <PUBCHEM_IUPAC_INCHIKEY>
MPLCRQFASZTUBH-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
305.12114070

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21O3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
305.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=C(C(=C(C2=CC=C1)C(C)C)S(=O)(=O)[O-])C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=C(C(=C(C2=CC=C1)C(C)C)S(=O)(=O)[O-])C(C)C

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.12114070

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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  12  8
11  13  8
13  19  8
16  20  8
19  20  8
5  7  8
5  9  8
6  12  8
6  7  8
9  11  8
9  16  8

$$$$