
 MLS000675919

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.7834    0.9561    0.1005 C   0  0  0  0  0
    2.4787    0.4464    0.0112 S   0  0  0  0  0
    2.7719   -0.2605    1.2474 O   0  0  0  0  0
    2.6613   -0.1900   -1.2834 O   0  0  0  0  0
    3.3999    1.9763    0.0120 C   0  0  0  0  0
    2.6762    3.1090    0.0267 N   0  0  0  0  0
    3.3833    4.2580    0.0277 C   0  0  0  0  0
    4.7718    4.2553    0.0001 C   0  0  0  0  0
    5.4264    3.0277   -0.0151 C   0  0  0  0  0
    4.7390    1.8609   -0.0070 N   0  0  0  0  0
    6.9494    2.9838   -0.0456 C   0  0  0  0  0
    7.4839    2.3372    1.0267 F   0  0  0  0  0
    7.4421    2.3659   -1.1542 F   0  0  0  0  0
    7.5157    4.2276   -0.0393 F   0  0  0  0  0
    2.5791    5.5003    0.0504 C   0  0  0  0  0
    1.2980    5.5356   -0.5399 C   0  0  0  0  0
    0.5199    6.6972   -0.5290 C   0  0  0  0  0
    1.0125    7.8430    0.0766 C   0  0  0  0  0
    2.2649    7.8469    0.6735 C   0  0  0  0  0
    3.0416    6.6828    0.6628 C   0  0  0  0  0
    0.2699    8.9570    0.0896 F   0  0  0  0  0
    0.5394    1.5589   -0.7769 H   0  0  0  0  0
    0.6225    1.5195    1.0219 H   0  0  0  0  0
    0.1620    0.0573    0.1090 H   0  0  0  0  0
    5.3383    5.1805   -0.0259 H   0  0  0  0  0
    0.8943    4.6471   -1.0233 H   0  0  0  0  0
   -0.4637    6.7107   -0.9880 H   0  0  0  0  0
    2.6283    8.7526    1.1496 H   0  0  0  0  0
    4.0083    6.7147    1.1609 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 18  2  0  0  0
 17 27  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 28  1  0  0  0
 20 29  1  0  0  0
M  END

>  <Chemical Name>
MLS000675919

>  <PubChem CID>
2987363

>  <Formula>
C12H8F4N2O2S

>  <Molecular Weight>
320.262000

>  <IUPAC Name>
4-(4-fluorophenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC=C(C=C2)F

>  <Isomeric SMILES>
CS(=O)(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC=C(C=C2)F

>  <InChI Std. ID>
InChI=1S/C12H8F4N2O2S/c1-21(19,20)11-17-9(6-10(18-11)12(14,15)16)7-2-4-8(13)5-3-7/h2-6H,1H3

>  <InChI Key>
FABYEEIARBZBHO-UHFFFAOYSA-N

