58819368
  -OEChem-04252400052D

 28 27  0     1  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58819368

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADQCAWAAyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-sec-butylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-butan-2-ylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-butan-2-ylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;2-butan-2-ylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-butan-2-ylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-sec-butylbesylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O3S.Na/c1-3-8(2)9-6-4-5-7-10(9)14(11,12)13;/h4-8H,3H2,1-2H3,(H,11,12,13);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
UJPJQJGXACBLPF-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
236.04830973

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NaO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
236.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1=CC=CC=C1S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1=CC=CC=C1S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.04830973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
13  15  8
14  15  8
6  10  3
7  11  8
7  9  8
9  13  8

$$$$