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Products Information


ID: 1701407896
Supplier:Focus Synthesis LLC.

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SMILES:C(C(=O)Oc1ccccc1)(Sc1cc(Br)ccc1)(F)F	
FORMULA: C14H9BrF2O2S
MASS: 359.1859
EXACT MASS: 357.9474690
INTERATOMIC DISTANCES

              C   1      C   2      S   3      O   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8288     0.0000 
   S   3    0.8171     1.2984     0.0000 
   O   4    1.4362     0.8309     2.0901     0.0000 
   C   5    1.4100     2.0768     0.8167     2.8205     0.0000 
   O   6    1.4408     0.8270     1.4562     1.4300     2.2617     0.0000 
   C   7    2.1551     2.7019     1.4100     3.5000     0.8171     2.6737 
   F   8    0.8379     1.1773     1.6426     1.2460     2.0927     1.9905 
   F   9    0.8191     1.5908     1.3076     1.9740     1.4460     2.2598 
   C  10    2.8271     3.4596     2.1625     4.2294     1.4171     3.4912 
   C  11    2.1882     1.4300     2.7222     0.8270     3.5067     1.6381 
  Br  12    3.5525     4.1135     2.8235     4.9135     2.1582     4.0230 
   C  13    2.4250     3.2315     2.1426     3.8317     1.3964     3.5920 
   C  14    1.6167     2.4253     1.4037     3.0286     0.8062     2.8246 
   C  15    2.9256     3.6711     2.4375     4.3617     1.6208     3.8741 
   C  16    2.4865     1.6576     2.8007     1.4378     3.6172     1.4220 
   C  17    2.8705     2.1951     3.4918     1.4343     4.2472     2.4808 
   C  18    3.6164     2.8779     4.1694     2.1945     4.9542     2.9884 
   C  19    3.3201     2.4912     3.6111     2.1945     4.4273     2.1890 
   C  20    3.8049     2.9962     4.2199     2.4902     5.0327     2.8705 

              C   7      F   8      F   9      C  10      C  11     Br  12
              ------------------------------------------------------------------
   C   7    0.0000 
   F   8    2.8921     0.0000 
   F   9    2.2624     0.8270     0.0000 
   C  10    0.8250     3.4751     2.7419     0.0000 
   C  11    4.1119     2.0713     2.7928     4.8845     0.0000 
  Br  12    1.4135     4.2463     3.5386     0.8151     5.5156     0.0000 
   C  13    1.6274     2.7702     1.9436     1.4126     4.6110     2.1647 
   C  14    1.4125     2.0125     1.2000     1.6358     3.8033     2.4507 
   C  15    1.4135     3.4156     2.6073     0.8151     5.0936     1.4250 
   C  16    4.0908     2.6221     3.2205     4.9033     0.8248     5.4446 
   C  17    4.8970     2.5507     3.3500     5.6481     0.8427     6.3080 
   C  18    5.5532     3.3645     4.1502     6.3313     1.4480     6.9513 
   C  19    4.8586     3.4189     4.0472     5.6788     1.4320     6.1805 
   C  20    5.5359     3.7319     4.4519     6.3449     1.6634     6.8932 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8083     0.0000 
   C  15    0.8125     1.4073     0.0000 
   C  16    4.8669     4.0670     5.2379     0.0000 
   C  17    5.2515     4.4533     5.7959     1.4483     0.0000 
   C  18    6.0259     5.2216     6.5348     1.6765     0.8297     0.0000 
   C  19    5.6958     4.8979     6.0475     0.8337     1.6628     1.4472 
   C  20    6.2258     5.4183     6.6485     1.4486     1.4408     0.8379 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.8338     0.0000 



ATOMIC CHARGES
   C   1    0.3935549670
   C   2    0.3940918845
   S   3   -0.0396113415
   O   4   -0.4197526801
   C   5    0.0310667732
   O   6   -0.2425447134
   C   7    0.0130169401
   F   8   -0.1801529599
   F   9   -0.1801529599
   C  10    0.0350545281
   C  11    0.1486510880
  Br  12   -0.0489826232
   C  13    0.0010091790
   C  14    0.0063542771
   C  15    0.0067277170
   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    104.154
   2    1    8   C2   C3    F     89.878
   2    1    9   C2   C3    F    149.746
   3    1    8   S3   C3    F    165.969
   3    1    9   S3   C3    F    106.101
   8    1    9    F   C3    F     59.868
   1    2    4   C3   C2   O3    119.844
   1    2    6   C3   C2   O2    120.944
   4    2    6   O3   C2   O2    119.213
   1    3    5   C3   S3  Car    119.310
   2    4   11   C2   O3  Car    119.213
   3    5    7   S3  Car  Car    119.310
   3    5   14   S3  Car  Car    119.745
   7    5   14  Car  Car  Car    120.945
   5    7   10  Car  Car  Car    119.310
   7   10   12  Car  Car   Br    119.053
   7   10   15  Car  Car  Car    119.053
  12   10   15   Br  Car  Car    121.895
   4   11   16   O3  Car  Car    121.020
   4   11   17   O3  Car  Car    118.410
  16   11   17  Car  Car  Car    120.570
  14   13   15  Car  Car  Car    120.510
   5   14   13  Car  Car  Car    119.745
  10   15   13  Car  Car  Car    120.437
  11   16   19  Car  Car  Car    119.410
  11   17   18  Car  Car  Car    119.950
  17   18   20  Car  Car  Car    119.526
  16   19   20  Car  Car  Car    120.618
  18   20   19  Car  Car  Car    119.926


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