58174740
  -OEChem-04192400532D

 59 60  0     1  0  0  0  0  0999 V2000
    5.4641    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  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 27  2  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58174740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCJAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABAAAAGAwAAAAADACIWAAyAYAAACKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-(2-dicyclohexylphosphanylpropyl)benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-(2-dicyclohexylphosphinopropyl)benzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;4-(2-dicyclohexylphosphanylpropyl)benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;4-(2-dicyclohexylphosphanylpropyl)benzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-(2-dicyclohexylphosphanylpropyl)benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-(2-dicyclohexylphosphinopropyl)besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H33O3PS.Na/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);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NQYBMHKMRGGQSC-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
418.17074733

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32NaO3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=C(C=C1)S(=O)(=O)[O-])P(C2CCCCC2)C3CCCCC3.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=C(C=C1)S(=O)(=O)[O-])P(C2CCCCC2)C3CCCCC3.[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.17074733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  21  3
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$