2754594
  -OEChem-04262411582D

  8  7  0     0  0  0  0  0  0999 V2000
    3.4030    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2754594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAIAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hydroxy hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid hydroxy ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
hydroxy hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
hydroxy hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxidanyl hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid hydroxy ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
FHHJDRFHHWUPDG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
113.96229433

> <PUBCHEM_MOLECULAR_FORMULA>
H2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
114.08

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

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

> <PUBCHEM_CACTVS_TPSA>
92.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
113.96229433

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$