
 CHEMBL1778639

 44 45  0  0  0  0  0  0  0  0999 V2000
    1.5413    3.4626    2.1467 C   0  0  0  0  0
    2.9749    3.2826    1.6830 C   0  0  0  0  0
    3.1430    1.8386    0.6516 S   0  0  0  0  0
    2.9149    0.6607    1.4692 O   0  0  0  0  0
    2.3794    2.0658   -0.5600 O   0  0  0  0  0
    4.8647    1.8152    0.2047 C   0  0  0  0  0
    5.2423    1.9212   -1.1357 C   0  0  0  0  0
    6.5952    1.7958   -1.5095 C   0  0  0  0  0
    7.5810    1.6005   -0.5130 C   0  0  0  0  0
    7.1662    1.5241    0.8351 C   0  0  0  0  0
    5.8211    1.6142    1.1955 C   0  0  0  0  0
    9.0124    1.3744   -0.8181 C   0  0  0  0  0
    9.8622    2.3642   -1.3572 C   0  0  0  0  0
   11.2102    2.0624   -1.5920 C   0  0  0  0  0
   11.7250    0.7944   -1.3060 C   0  0  0  0  0
   10.9047   -0.2008   -0.7720 C   0  0  0  0  0
    9.5539    0.0988   -0.5440 C   0  0  0  0  0
   11.4412   -1.5745   -0.4555 C   0  0  0  0  0
   11.0454   -2.0229    0.7682 F   0  0  0  0  0
   11.0286   -2.5123   -1.3511 F   0  0  0  0  0
   12.8023   -1.6353   -0.4499 F   0  0  0  0  0
    9.3062    3.5978   -1.5809 O   0  0  0  0  0
    9.9566    4.4756   -2.4876 C   0  0  0  0  0
   10.8447    5.4942   -1.7985 C   0  0  0  0  0
   10.4782    6.4457   -1.1282 O   0  0  0  0  0
   12.1629    5.2606   -1.9736 O   0  0  0  0  0
    6.9314    1.8959   -2.9745 C   0  0  0  0  0
    1.4554    4.3436    2.7897 H   0  0  0  0  0
    1.1979    2.5911    2.7138 H   0  0  0  0  0
    0.8649    3.5927    1.2958 H   0  0  0  0  0
    3.6331    3.1591    2.5477 H   0  0  0  0  0
    3.3000    4.1494    1.1003 H   0  0  0  0  0
    4.4833    2.0655   -1.9037 H   0  0  0  0  0
    7.9060    1.3615    1.6187 H   0  0  0  0  0
    5.5362    1.4967    2.2380 H   0  0  0  0  0
   11.9050    2.7972   -1.9840 H   0  0  0  0  0
   12.7793    0.5950   -1.4960 H   0  0  0  0  0
    8.9036   -0.6786   -0.1384 H   0  0  0  0  0
    9.1760    5.0488   -3.0029 H   0  0  0  0  0
   10.4935    3.9548   -3.2899 H   0  0  0  0  0
   12.5963    5.9623   -1.4415 H   0  0  0  0  0
    6.0903    1.5574   -3.5899 H   0  0  0  0  0
    7.7830    1.2638   -3.2421 H   0  0  0  0  0
    7.1526    2.9347   -3.2378 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 38  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1778639

>  <PubChem CID>
53359023

>  <Formula>
C18H17F3O5S

>  <Molecular Weight>
402.384000

>  <IUPAC Name>
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCS(=O)(=O)C1=CC(=C(C=C1)C2=C(C=CC(=C2)C(F)(F)F)OCC(=O)O)C

>  <Isomeric SMILES>
CCS(=O)(=O)C1=CC(=C(C=C1)C2=C(C=CC(=C2)C(F)(F)F)OCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)

>  <InChI Key>
KDOSMMYSHYZFQE-UHFFFAOYSA-N

