131839509
  CDK     0609212310

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.5079    1.5221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  5  1  0  0  0  0 
  1  7  2  0  0  0  0 
  1  8  2  0  0  0  0 
  2  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
  3 16  1  0  0  0  0 
  4 15  1  0  0  0  0 
  6 15  2  0  0  0  0 
  9 10  2  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 13 14  2  0  0  0  0 
M  END
> <ID>
CHEBI:176483

> <NAME>
4-methoxy-3-(sulfooxy)benzoic acid

> <STAR>
2

> <IUPAC_NAME>
4-methoxy-3-sulooxybenzoic acid

> <FORMULA>
C8H8O7S

> <MASS>
248.210

> <MONOISOTOPIC_MASS>
247.99907

> <CHARGE>
0

> <SMILES>
S(OC1=C(OC)C=CC(=C1)C(O)=O)(O)(=O)=O

> <INCHI>
InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)

> <INCHIKEY>
VSFFJSSUGMYRMP-UHFFFAOYSA-N

$$$$