24413
  -OEChem-05122417312D

 12 11  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAPABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAIAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sulfooxy hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid sulfooxy ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
sulfooxy hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
sulfooxy hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sulfooxy hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid sulfoxy ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
JRKICGRDRMAZLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
193.91910936

> <PUBCHEM_MOLECULAR_FORMULA>
H2O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
OS(=O)(=O)OOS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
OS(=O)(=O)OOS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.91910936

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$