7402
  CDK     0705211532

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4751    1.3159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.3967    0.0000 C   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  2  0  0  0  0 
  1  7  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6 12  1  0  0  0  0 
  7 10  2  0  0  0  0 
  7 11  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
M  END
> <ID>
CHEBI:176767

> <NAME>
4-ethylphenylsulfonic acid

> <STAR>
2

> <IUPAC_NAME>
4-ethylbenzenesulonic acid

> <FORMULA>
C8H10O3S

> <MASS>
186.230

> <MONOISOTOPIC_MASS>
186.03507

> <CHARGE>
0

> <SMILES>
S(O)(=O)(=O)C1=CC=C(CC)C=C1

> <INCHI>
InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

> <INCHIKEY>
BRIXOPDYGQCZFO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
98-69-1

> <CHEMIDPLUS>
98-69-1

$$$$