Mrv0541 05041411192D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
CHEM003925

> <DATABASE_NAME>
chemdb

> <SMILES>
OS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1

> <INCHI_KEY>
QAOWNCQODCNURD-UHFFFAOYSA-M

> <FORMULA>
HO4S

> <MOLECULAR_WEIGHT>
97.071

> <EXACT_MASS>
96.95955421

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.166185242741433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
12.6491

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4969

> <NAME>
Hydrogen Sulfate

> <SYNONYMS>
hydrogensulfate

> <TYPES>
Fertilizer; Lachrymator; Industrial/Workplace Toxin; Natural Compound

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