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Products Information


ID: 1701407888
Supplier:Focus Synthesis LLC.

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SMILES:C(F)(F)(F)CCCSc1c(Br)cccc1	
FORMULA: C10H10BrF3S
MASS: 299.1506
EXACT MASS: 297.9638680
INTERATOMIC DISTANCES

              C   1      C   2      C   3      F   4      F   5      F   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    3.0890     0.0000 
   C   3    3.3069     0.8298     0.0000 
   F   4    0.8370     2.8819     3.3021     0.0000 
   F   5    0.8315     3.7765     4.0808     1.0001     0.0000 
   F   6    0.8264     3.7805     3.8749     1.6037     1.0153     0.0000 
   S   7    2.4735     0.8367     1.5396     2.1254     3.0737     3.2394 
  Br   8    2.8756     1.4342     0.8269     3.0715     3.6956     3.3139 
   C   9    0.8313     2.4768     2.5600     1.3242     1.6626     1.3217 
   C  10    3.7727     0.8238     1.4324     3.4356     4.3907     4.5105 
   C  11    4.1247     1.4324     0.8238     4.1212     4.9037     4.6677 
   C  12    1.9301     1.1750     1.4433     1.8595     2.6617     2.6054 
   C  13    1.1715     1.9344     2.2647     1.0495     1.8483     1.9341 
   C  14    4.6574     1.6495     1.4256     4.5244     5.3896     5.2750 
   C  15    4.5053     1.4256     1.6495     4.2275     5.1631     5.2060 

              S   7     Br   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
  Br   8    1.8382     0.0000 
   C   9    2.0254     2.0604     0.0000 
   C  10    1.3170     2.1869     3.2361     0.0000 
   C  11    2.2507     1.4298     3.3627     1.6548     0.0000 
   C  12    0.8249     1.3319     1.3077     1.9309     2.2647     0.0000 
   C  13    1.3076     2.0342     0.8250     2.6012     3.0874     0.8238 
   C  14    2.4678     2.1817     3.9538     1.4321     0.8233     2.7323 
   C  15    2.1023     2.4764     3.9005     0.8233     1.4321     2.6006 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    3.5418     0.0000 
   C  15    3.3403     0.8298     0.0000 



ATOMIC CHARGES
   C   1    0.3978031744
   C   2    0.0314133791
   C   3    0.0402172320
   F   4   -0.1700493607
   F   5   -0.1700493607
   F   6   -0.1700493607
   S   7   -0.1131713560
  Br   8   -0.0484904737
   C   9    0.1042348112
   C  10    0.0066430265
   C  11    0.0071864647
   C  12    0.0624869166
   C  13    0.0207545390
   C  14    0.0005372906
   C  15    0.0005330777


BOND ANGLES
   4    1    5    F   C3    F     73.656
   4    1    6    F   C3    F    149.186
   4    1    9    F   C3   C3    105.067
   5    1    6    F   C3    F     75.530
   5    1    9    F   C3   C3    178.723
   6    1    9    F   C3   C3    105.747
   3    2    7  Car  Car   S3    134.995
   7    2   10   S3  Car  Car    104.957
   3    2   10  Car  Car  Car    120.048
   2    3    8  Car  Car   Br    119.923
   2    3   11  Car  Car  Car    120.048
   8    3   11   Br  Car  Car    120.030
   2    7   12  Car   S3   C3     90.005
   1    9   13   C3   C3   C3     90.034
   2   10   15  Car  Car  Car    119.884
   3   11   14  Car  Car  Car    119.884
   7   12   13   S3   C3   C3    104.952
   9   13   12   C3   C3   C3    104.957
  11   14   15  Car  Car  Car    120.069
  10   15   14  Car  Car  Car    120.069


TORSION ANGLES
   3    2    7   12      0.026
  10    2    7   12    179.974
   8    3    2    7      0.026
   8    3    2   10    179.974
  11    3    2    7    179.974
  11    3    2   10      0.026
   2    7   12   13    179.974
  13    9    1    4      0.026
  13    9    1    5      0.026
  13    9    1    6    179.974
  15   10    2    7    179.974
  15   10    2    3      0.026
  14   11    3    2      0.026
  14   11    3    8    179.974
   7   12   13    9    179.974
  12   13    9    1    179.974
  11   14   15   10      0.026
  14   15   10    2      0.026
   3   11   14   15      0.026