
 CHEMBL2180818

 37 37  0  0  0  0  0  0  0  0999 V2000
   -0.7461   -0.1127    1.2352 C   0  0  0  0  0
    0.6406   -0.0387    1.3738 C   0  0  0  0  0
    1.4413    0.0655    0.2434 C   0  0  0  0  0
    0.8783    0.0987   -1.0281 C   0  0  0  0  0
   -0.5097    0.0245   -1.1666 C   0  0  0  0  0
   -1.3335   -0.0877   -0.0373 C   0  0  0  0  0
   -2.8330   -0.1488   -0.1876 C   0  0  0  0  0
   -3.4611    1.2467   -0.1687 C   0  0  0  0  0
   -4.9802    1.1716   -0.3298 C   0  0  0  0  0
   -5.6125    2.5642   -0.3182 C   0  0  0  0  0
   -7.1321    2.4838   -0.4752 C   0  0  0  0  0
   -7.7680    3.8738   -0.4789 C   0  0  0  0  0
   -9.2815    3.7846   -0.6244 C   0  0  0  0  0
  -10.0363    5.3965   -0.6528 S   0  0  0  0  0
   -9.8771    6.0108    0.6488 O   0  0  0  0  0
   -9.6509    6.0725   -1.8739 O   0  0  0  0  0
  -11.5940    5.1264   -0.7987 F   0  0  0  0  0
    2.7910    0.1360    0.4249 O   0  0  0  0  0
   -1.3646   -0.1891    2.1263 H   0  0  0  0  0
    1.0939   -0.0603    2.3606 H   0  0  0  0  0
    1.4963    0.1830   -1.9159 H   0  0  0  0  0
   -0.9470    0.0555   -2.1619 H   0  0  0  0  0
   -3.2547   -0.7645    0.6170 H   0  0  0  0  0
   -3.0835   -0.6640   -1.1237 H   0  0  0  0  0
   -3.0362    1.8578   -0.9753 H   0  0  0  0  0
   -3.2162    1.7531    0.7735 H   0  0  0  0  0
   -5.4056    0.5681    0.4814 H   0  0  0  0  0
   -5.2246    0.6659   -1.2717 H   0  0  0  0  0
   -5.1901    3.1665   -1.1317 H   0  0  0  0  0
   -5.3669    3.0725    0.6221 H   0  0  0  0  0
   -7.5542    1.8886    0.3439 H   0  0  0  0  0
   -7.3776    1.9661   -1.4106 H   0  0  0  0  0
   -7.3504    4.4687   -1.3000 H   0  0  0  0  0
   -7.5155    4.3994    0.4499 H   0  0  0  0  0
   -9.7257    3.2397    0.2144 H   0  0  0  0  0
   -9.5591    3.2875   -1.5592 H   0  0  0  0  0
    3.2151    0.2077   -0.4456 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 17  1  0  0  0
 14 16  2  0  0  0
 14 15  2  0  0  0
 18 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2180818

>  <PubChem CID>
25017348

>  <Formula>
C13H19FO3S

>  <Molecular Weight>
274.350000

>  <IUPAC Name>
7-(4-hydroxyphenyl)heptane-1-sulfonyl fluoride

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC=C1CCCCCCCS(=O)(=O)F)O

>  <Isomeric SMILES>
C1=CC(=CC=C1CCCCCCCS(=O)(=O)F)O

>  <InChI Std. ID>
InChI=1S/C13H19FO3S/c14-18(16,17)11-5-3-1-2-4-6-12-7-9-13(15)10-8-12/h7-10,15H,1-6,11H2

>  <InChI Key>
DWVKNBPHGUTQCN-UHFFFAOYSA-N

