-ISIS-  08251615082D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3042    1.7375    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.7917    2.6125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4333    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
M  CHG  1   2  -1
M  END
>  <ID> (STL483840)
STL483840

>  <SALTDATA> (STL483840)
Na+

>  <Rotatable_Bonds> (STL483840)
8

>  <logP> (STL483840)
2.891

>  <PSA> (STL483840)
65.58

>  <H_Donors> (STL483840)
0

>  <H_Acceptors> (STL483840)
3

>  <Number_of_rings> (STL483840)
0

>  <NAME> (STL483840)
decane-1-sulfonate

>  <Mol_Weight> (STL483840)
221.34

>  <Mol_Formula> (STL483840)
C10H21O3S

>  <Smiles> (STL483840)
CCCCCCCCCCS(=O)(=O)[O-]

$$$$