59924559
  -OEChem-04262401222D

 55 55  0     1  0  0  0  0  0999 V2000
    6.3301    5.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.4050    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 23  1  0  0  0  0
  2 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  1  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  2  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59924559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADQCAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(6R)-1,6-dimethylundecyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(7R)-7-methyldodecan-2-yl]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(7<I>R</I>)-7-methyldodecan-2-yl]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-[(7R)-7-methyldodecan-2-yl]benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(7R)-7-methyldodecan-2-yl]benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(6R)-1,6-dimethylundecyl]besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32O3S/c1-4-5-6-9-16(2)10-7-8-11-17(3)18-12-14-19(15-13-18)23(20,21)22/h12-17H,4-11H2,1-3H3,(H,20,21,22)/t16-,17?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVHNJOVXWBGQRG-TZHYSIJRSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
340.20721605

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](C)CCCCC(C)C1=CC=C(C=C1)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.20721605

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  16  3
15  18  8
15  19  8
18  21  8
19  22  8
21  23  8
22  23  8
5  13  5

$$$$