Mrv0541 10201416152D          

 11 11  0  0  0  0            999 V2000
   10.1073   -5.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8216   -5.1133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -5.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092   -4.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2341   -4.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3929   -5.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072   -6.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783   -5.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928   -6.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783   -6.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -6.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <ID>
CHEBI:27849

> <NAME>
toluene-4-sulfonic acid

> <DEFINITION>
An arenesulfonic acid that is benzenesulfonic acid in which the hydrogen at position 4 is replaced by a methyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46028; CHEBI:9625

> <SYNONYM>
tosylic acid; Tosylate; tosic acid; toluene-4-sulfonic acid; Toluene-4-sulfonate; Toluen-4-sulfonsaeure; PARA-TOLUENE SULFONATE; p-tolylsulfonic acid; p-toluenesulphonic acid; p-toluenesulfonic acid; p-methylphenylsulfonic acid; p-methylbenzenesulfonic acid; 4-toluenesulfonic acid

> <IUPAC_NAME>
4-methylbenzenesulfonic acid

> <FORMULA>
C7H8O3S

> <MASS>
172.20200

> <MONOISOTOPIC_MASS>
172.01942

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHIKEY>
JOXIMZWYDAKGHI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
472690

> <CAS_REGISTRY_NUMBER>
104-15-4

> <GMELIN_REGISTRY_NUMBER>
3279

> <CHEMIDPLUS>
104-15-4

> <DRUGBANK_ACCESSION>
DB03120

> <KEGG_COMPOUND_ACCESSION>
C06677

> <NIST_CHEMISTRY_WEBBOOK>
104-15-4

> <PDBECHEM_ACCESSION>
TSU

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