-ISIS-  08091621332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0458   -1.2667    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.0458   -1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    2.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -1.3125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -2.0792    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  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  7  1  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 18  1  0  0  0  0
 16  9  2  0  0  0  0
 17  5  1  0  0  0  0
 18 11  2  0  0  0  0
 19 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 15 19  2  0  0  0  0
 13  8  2  0  0  0  0
M  END
>  <ID> (BBL000501)
BBL000501

>  <Rotatable_Bonds> (BBL000501)
4

>  <logP> (BBL000501)
3.202

>  <PSA> (BBL000501)
78.05

>  <H_Donors> (BBL000501)
0

>  <H_Acceptors> (BBL000501)
5

>  <Number_of_rings> (BBL000501)
2

>  <NAME> (BBL000501)
4-formyl-2-methoxyphenyl 4-chlorobenzenesulfonate

>  <Mol_Weight> (BBL000501)
326.76

>  <Mol_Formula> (BBL000501)
C14H11ClO5S

>  <Smiles> (BBL000501)
COc1cc(C=O)ccc1OS(=O)(=O)c1ccc(cc1)Cl

>  <Alternative_identifier> (BBL000501)
MFCD03141889

$$$$