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Products Information


ID: 1701407895
Supplier:Focus Synthesis LLC.

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SMILES:C(C(=O)Oc1ccccc1)(Sc1c(Br)cccc1)(F)F	
FORMULA: C14H9BrF2O2S
MASS: 359.1859
EXACT MASS: 357.9474690
INTERATOMIC DISTANCES

              C   1      C   2      S   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8310     0.0000 
   S   3    0.8321     1.3077     0.0000 
   C   4    1.4235     2.0858     0.8167     0.0000 
   O   5    1.4260     0.8250     2.0923     2.8221     0.0000 
   O   6    1.4437     0.8231     1.4627     2.2688     1.4240     0.0000 
   C   7    2.1641     2.7075     1.4058     0.8099     3.4979     2.6819 
   F   8    0.8270     1.1716     1.6474     2.1013     1.2329     1.9812 
   F   9    0.8191     1.5935     1.3225     1.4665     1.9629     2.2627 
   C  10    2.1924     1.4362     2.7380     3.5219     0.8368     1.6440 
  Br  11    2.2699     2.5725     1.4386     1.2993     3.3973     2.3016 
   C  12    1.6209     2.4297     1.4042     0.8114     3.0239     2.8285 
   C  13    2.8328     3.4620     2.1558     1.4093     4.2238     3.4952 
   C  14    2.4865     1.6555     2.8093     3.6258     1.4378     1.4231 
   C  15    2.8735     2.2007     3.5067     4.2618     1.4475     2.4837 
   C  16    2.4459     3.2525     2.1571     1.4114     3.8438     3.6120 
   C  17    2.9488     3.6923     2.4500     1.6333     4.3748     3.8942 
   C  18    3.6275     2.8899     4.1905     4.9753     2.2152     2.9970 
   C  19    3.3161     2.4852     3.6148     4.4311     2.1934     2.1853 
   C  20    3.8093     3.0003     4.2332     5.0459     2.5012     2.8746 

              C   7      F   8      F   9      C  10     Br  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   F   8    2.8936     0.0000 
   F   9    2.2756     0.8226     0.0000 
   C  10    4.1250     2.0673     2.7934     0.0000 
  Br  11    0.8191     3.0842     2.6438     3.8910     0.0000 
   C  12    1.4125     2.0167     1.2114     3.8118     2.0758     0.0000 
   C  13    0.8208     3.4762     2.7537     4.8937     1.5128     1.6358 
   C  14    4.0997     2.6117     3.2182     0.8237     3.7093     4.0704 
   C  15    4.9082     2.5505     3.3495     0.8397     4.7158     4.4614 
   C  16    1.6337     2.7917     1.9699     4.6361     2.4355     0.8250 
   C  17    1.4202     3.4380     2.6373     5.1204     2.2198     1.4259 
   C  18    5.5712     3.3724     4.1586     1.4538     5.2923     5.2377 
   C  19    4.8633     3.4056     4.0409     1.4261     4.4091     4.8971 
   C  20    5.5482     3.7295     4.4535     1.6644     5.1546     5.4266 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.9080     0.0000 
   C  15    5.6557     1.4453     0.0000 
   C  16    1.4125     4.8870     5.2762     0.0000 
   C  17    0.8161     5.2588     5.8221     0.8197     0.0000 
   C  18    6.3458     1.6794     0.8388     6.0587     6.5683     0.0000 
   C  19    5.6792     0.8297     1.6566     5.7117     6.0639     1.4435 
   C  20    6.3531     1.4515     1.4408     6.2508     6.6741     0.8318 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.8367     0.0000 



ATOMIC CHARGES
   C   1    0.3935686757
   C   2    0.3940920909
   S   3   -0.0391313009
   C   4    0.0367734214
   O   5   -0.4197526795
   O   6   -0.2425447125
   C   7    0.0403889899
   F   8   -0.1801527521
   F   9   -0.1801527521
   C  10    0.1486510880
  Br  11   -0.0484882611
   C  12    0.0068170268
   C  13    0.0071886676
   C  14    0.0376008452
   C  15    0.0376008452
   C  16    0.0005352659
   C  17    0.0005373081
   C  18    0.0031330835
   C  19    0.0031330835
   C  20    0.0002020664


BOND ANGLES
   2    1    3   C2   C3   S3    103.678
   2    1    8   C2   C3    F     89.921
   2    1    9   C2   C3    F    149.883
   3    1    8   S3   C3    F    166.400
   3    1    9   S3   C3    F    106.439
   8    1    9    F   C3    F     59.961
   1    2    5   C3   C2   O3    118.884
   1    2    6   C3   C2   O2    121.574
   5    2    6   O3   C2   O2    119.543
   1    3    4   C3   S3  Car    119.387
   3    4    7   S3  Car  Car    119.597
   3    4   12   S3  Car  Car    119.197
   7    4   12  Car  Car  Car    121.206
   2    5   10   C2   O3  Car    119.585
   4    7   11  Car  Car   Br    105.813
   4    7   13  Car  Car  Car    119.597
  11    7   13   Br  Car  Car    134.589
   5   10   14   O3  Car  Car    119.958
   5   10   15   O3  Car  Car    119.389
  14   10   15  Car  Car  Car    120.652
   4   12   16  Car  Car  Car    119.197
   7   13   17  Car  Car  Car    120.361
  10   14   19  Car  Car  Car    119.198
  10   15   18  Car  Car  Car    120.018
  12   16   17  Car  Car  Car    120.216
  13   17   16  Car  Car  Car    119.424
  15   18   20  Car  Car  Car    119.181
  14   19   20  Car  Car  Car    121.155
  18   20   19  Car  Car  Car    119.797


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