Mrv0541 09091413262D          

 12 12  0  0  0  0            999 V2000
    6.4509   -6.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -5.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654   -5.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509   -3.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654   -3.4541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -3.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778   -2.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -2.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <ID>
CHEBI:82914

> <NAME>
p-cresol sulfate

> <DEFINITION>
An aryl sulfate that is p-cresol in which the phenolic hydrogen has been replaced by a sulfo group.

> <STAR>
3

> <SYNONYM>
sulfuric acid mono-p-tolyl ester; 4-cresol sulfate

> <IUPAC_NAME>
4-methylphenyl hydrogen sulfate

> <FORMULA>
C7H8O4S

> <MASS>
188.20100

> <MONOISOTOPIC_MASS>
188.01433

> <CHARGE>
0

> <SMILES>
Cc1ccc(OS(O)(=O)=O)cc1

> <INCHI>
InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHIKEY>
WGNAKZGUSRVWRH-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
2259968

> <PUBMED_CITATION>
10775436; 18941347; 21751871; 24231664; 25147155

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