58174755
  -OEChem-04192423122D

 52 52  0     0  0  0  0  0  0999 V2000
    3.7320    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    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 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58174755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCJAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGAwAAAAADQCIWAAyAYAAACKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-(4-diisopropylphosphanylcyclohexyl)benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-[4-di(propan-2-yl)phosphinocyclohexyl]benzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;4-[4-di(propan-2-yl)phosphanylcyclohexyl]benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;4-[4-di(propan-2-yl)phosphanylcyclohexyl]benzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-[4-di(propan-2-yl)phosphanylcyclohexyl]benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-(4-diisopropylphosphinocyclohexyl)besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H29O3PS.Na/c1-13(2)22(14(3)4)17-9-5-15(6-10-17)16-7-11-18(12-8-16)23(19,20)21;/h7-8,11-15,17H,5-6,9-10H2,1-4H3,(H,19,20,21);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
WERMRFHWEUKMIK-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
378.13944720

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28NaO3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)P(C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)[O-])C(C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)P(C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)[O-])C(C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.13944720

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  20  8
15  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$