91757886
  -OEChem-04242409472D

 27 26  0     0  0  0  0  0  0999 V2000
    3.7320    3.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0600    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  3  0  0  0  0
 22 27  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
91757886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOeBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwQAAAAACASA0AgAD4AABALIGADQCHhCCEAgIAAAiBEECIgMJjKEMBqCOiCkwBEIqAeAQAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2,3,5,6-tetrafluoro-4-pent-4-ynoyloxy-benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2,3,5,6-tetrafluoro-4-(1-oxopent-4-ynoxy)benzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2,3,5,6-tetrakis(fluoranyl)-4-pent-4-ynoyloxy-benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2,3,5,6-tetrafluoro-4-pent-4-ynoyloxy-besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H6F4O5S.Na/c1-2-3-4-5(16)20-10-6(12)8(14)11(21(17,18)19)9(15)7(10)13;/h1H,3-4H2,(H,17,18,19);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
QVSTTZKAIDTZNG-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
347.96915136

> <PUBCHEM_MOLECULAR_FORMULA>
C11H5F4NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC(=O)OC1=C(C(=C(C(=C1F)F)S(=O)(=O)[O-])F)F.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC(=O)OC1=C(C(=C(C(=C1F)F)S(=O)(=O)[O-])F)F.[Na+]

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.96915136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2  8  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
13  16  8
13  17  8
14  16  8
15  17  8

$$$$
