58174762
  -OEChem-05042413402D

 58 59  0     0  0  0  0  0  0999 V2000
    4.5981    3.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5981    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.8450    0.0000 O   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
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    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
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    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -4.6550    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
    5.4641    1.3450    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
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   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
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    3.1215   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.0724    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
    5.4641   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0350    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
    3.4860   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2881   -4.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9081   -5.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.1550    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 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 58  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  2  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  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 25  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58174762

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAJAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGAwACAAADQCIWAAyAYAAAKKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-diisobutylphosphanylcyclohexyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[bis(2-methylpropyl)phosphino]cyclohexyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[bis(2-methylpropyl)phosphanyl]cyclohexyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-[4-[bis(2-methylpropyl)phosphanyl]cyclohexyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[bis(2-methylpropyl)phosphanyl]cyclohexyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-diisobutylphosphinocyclohexyl)besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H33O3PS/c1-15(2)13-24(14-16(3)4)19-9-5-17(6-10-19)18-7-11-20(12-8-18)25(21,22)23/h7-8,11-12,15-17,19H,5-6,9-10,13-14H2,1-4H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SLGDJBYGMAAIFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
384.18880308

> <PUBCHEM_MOLECULAR_FORMULA>
C20H33O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CP(CC(C)C)C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CP(CC(C)C)C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.18880308

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  17  8
14  18  8
17  23  8
18  24  8
23  25  8
24  25  8

$$$$