58881380
  -OEChem-04192401112D

 34 34  0     1  0  0  0  0  0999 V2000
    3.7320    2.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6550    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 14  1  0  0  0  0
  2 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58881380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADQCAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-dimethylbutyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-methylpentan-2-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-methylpentan-2-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-(4-methylpentan-2-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-methylpentan-2-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-dimethylbutyl)besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O3S/c1-9(2)8-10(3)11-4-6-12(7-5-11)16(13,14)15/h4-7,9-10H,8H2,1-3H3,(H,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
OBNHHFKUOFHYPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
242.09766561

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
242.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C)C1=CC=C(C=C1)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C)C1=CC=C(C=C1)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.09766561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
13  16  8
14  15  8
14  16  8
5  9  3
8  12  8
8  13  8

$$$$