58174741
  -OEChem-04252405272D

 59 61  0     1  0  0  0  0  0999 V2000
    5.4641    3.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4050    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 26  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 59  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  2  0  0  0  0
 23 56  1  0  0  0  0
 24 26  2  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58174741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAJAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABAAAAGAwACAAADACIWAAyAYAAAKKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-dicyclohexylphosphanylpropyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-dicyclohexylphosphinopropyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-dicyclohexylphosphanylpropyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-(2-dicyclohexylphosphanylpropyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-dicyclohexylphosphanylpropyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-dicyclohexylphosphinopropyl)besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H33O3PS/c1-17(16-18-12-14-21(15-13-18)26(22,23)24)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h12-15,17,19-20H,2-11,16H2,1H3,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KRQWCCVVICVEBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
396.18880308

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=C(C=C1)S(=O)(=O)O)P(C2CCCCC2)C3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=C(C=C1)S(=O)(=O)O)P(C2CCCCC2)C3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.18880308

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  20  3
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$