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Products Information


ID: 1701407897
Supplier:Focus Synthesis LLC.

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SMILES:C(C(=O)Oc1ccccc1)(Sc1ccc(Br)cc1)(F)F	
FORMULA: C14H9BrF2O2S
MASS: 359.1859
EXACT MASS: 357.9474690
INTERATOMIC DISTANCES

              C   1      C   2      S   3      O   4      O   5      F   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   S   3    0.8229     1.3002     0.0000 
   O   4    1.4293     0.8222     2.0862     0.0000 
   O   5    1.4409     0.8311     1.4564     1.4222     0.0000 
   F   6    0.8353     1.1699     1.6462     1.2415     1.9876     0.0000 
   F   7    0.8192     1.5875     1.3114     1.9716     2.2601     0.8301 
   C   8    1.4195     2.0822     0.8210     2.8217     2.2661     2.1017 
   C   9    2.1977     1.4455     2.7397     0.8328     1.6590     2.0704 
   C  10    2.9352     3.6765     2.4421     4.3644     3.8789     3.4274 
  Br  11    3.7407     4.4953     3.2672     5.1681     4.7020     4.1828 
   C  12    1.6253     2.4310     1.4159     3.0302     2.8349     2.0176 
   C  13    2.1644     2.7080     1.4138     3.5000     2.6783     2.9006 
   C  14    2.8332     3.4616     2.1628     4.2265     3.4917     3.4821 
   C  15    2.4337     3.2370     2.1524     3.8341     3.6012     2.7777 
   C  16    2.4799     1.6549     2.7969     1.4291     1.4181     2.6122 
   C  17    2.8801     2.2085     3.5072     1.4511     2.4959     2.5551 
   C  18    3.6205     2.8852     4.1780     2.2037     2.9960     3.3650 
   C  19    3.3165     2.4916     3.6114     2.1878     2.1896     3.4102 
   C  20    3.7924     2.9881     4.2136     2.4772     2.8662     3.7130 

              F   7      C   8      C   9      C  10     Br  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   C   8    1.4537     0.0000 
   C   9    2.7995     3.5275     0.0000 
   C  10    2.6170     1.6211     5.1138     0.0000 
  Br  11    3.3582     2.4462     5.9284     0.8251     0.0000 
   C  12    1.2014     0.8209     3.8206     1.4159     2.1680     0.0000 
   C  13    2.2703     0.8172     4.1344     1.4137     2.1666     1.4294 
   C  14    2.7482     1.4137     4.9024     0.8172     1.4174     1.6484 
   C  15    1.9480     1.4051     4.6284     0.8271     1.4303     0.8084 
   C  16    3.2149     3.6177     0.8369     5.2387     6.0637     4.0702 
   C  17    3.3591     4.2664     0.8369     5.8151     6.6166     4.4690 
   C  18    4.1550     4.9670     1.4397     6.5481     7.3595     5.2331 
   C  19    4.0439     4.4319     1.4321     6.0525     6.8774     4.9049 
   C  20    4.4387     5.0304     1.6445     6.6463     7.4696     5.4152 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8209     0.0000 
   C  15    1.6422     1.4295     0.0000 
   C  16    4.0914     4.8999     4.8699     0.0000 
   C  17    4.9165     5.6637     5.2676     1.4610     0.0000 
   C  18    5.5658     6.3401     6.0378     1.6856     0.8278     0.0000 
   C  19    4.8640     5.6800     5.7027     0.8369     1.6638     1.4456 
   C  20    5.5354     6.3400     6.2228     1.4483     1.4233     0.8218 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.8341     0.0000 



ATOMIC CHARGES
   C   1    0.3935547914
   C   2    0.3940918836
   S   3   -0.0396266003
   O   4   -0.4197526801
   O   5   -0.2425447134
   F   6   -0.1801529607
   F   7   -0.1801529607
   C   8    0.0306075018
   C   9    0.1486510880
   C  10    0.0345977474
  Br  11   -0.0489984899
   C  12    0.0068281691
   C  13    0.0068281691
   C  14    0.0071995653
   C  15    0.0071995653
   C  16    0.0376008452
   C  17    0.0376008452
   C  18    0.0031330835
   C  19    0.0031330835
   C  20    0.0002020664


BOND ANGLES
   2    1    3   C2   C3   S3    104.190
   2    1    6   C2   C3    F     89.602
   2    1    7   C2   C3    F    149.818
   3    1    6   S3   C3    F    166.208
   3    1    7   S3   C3    F    105.992
   6    1    7    F   C3    F     60.216
   1    2    4   C3   C2   O3    120.387
   1    2    5   C3   C2   O2    120.936
   4    2    5   O3   C2   O2    118.677
   1    3    8   C3   S3  Car    119.418
   2    4    9   C2   O3  Car    121.720
   3    8   12   S3  Car  Car    119.169
   3    8   13   S3  Car  Car    119.313
  12    8   13  Car  Car  Car    121.518
   4    9   16   O3  Car  Car    117.721
   4    9   17   O3  Car  Car    120.702
  16    9   17  Car  Car  Car    121.576
  11   10   14   Br  Car  Car    119.313
  14   10   15  Car  Car  Car    120.762
  11   10   15   Br  Car  Car    119.925
   8   12   15  Car  Car  Car    119.169
   8   13   14  Car  Car  Car    119.313
  10   14   13  Car  Car  Car    119.313
  10   15   12  Car  Car  Car    119.925
   9   16   19  Car  Car  Car    117.652
   9   17   18  Car  Car  Car    119.724
  17   18   20  Car  Car  Car    119.262
  16   19   20  Car  Car  Car    120.163
  18   20   19  Car  Car  Car    121.622


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    6      0.026
   4    2    1    7      0.026
   5    2    1    3      0.026
   5    2    1    6    179.974
   5    2    1    7    179.974
   8    3    1    2    179.974
   8    3    1    6      0.026
   8    3    1    7      0.026
   9    4    2    1    179.974
   9    4    2    5      0.026
  12    8    3    1      0.026
  13    8    3    1    179.974
  16    9    4    2      0.026
  17    9    4    2    179.974
  11   10   14   13    179.974
  15   10   14   13      0.026
  15   12    8    3    179.974
  15   12    8   13      0.026
  14   13    8    3    179.974
  14   13    8   12      0.026
  10   14   13    8      0.026
  10   15   12    8      0.026
  19   16    9    4    179.974
  19   16    9   17      0.026
  18   17    9    4    179.974
  18   17    9   16      0.026
  20   18   17    9      0.026
  20   19   16    9      0.026
  19   20   18   17      0.026
  14   10   15   12      0.026
  11   10   15   12    179.974
  16   19   20   18      0.026