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Products Information


ID: 1701407889
Supplier:Focus Synthesis LLC.

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SMILES:C(F)(F)(F)CCCSc1cc(Br)ccc1	
FORMULA: C10H10BrF3S
MASS: 299.1506
EXACT MASS: 297.9638680
INTERATOMIC DISTANCES

              C   1      C   2      F   3      F   4      F   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    3.3069     0.0000 
   F   3    0.8370     3.3021     0.0000 
   F   4    0.8315     4.0808     1.0001     0.0000 
   F   5    0.8264     3.8749     1.6037     1.0153     0.0000 
   C   6    3.0890     0.8298     2.8819     3.7765     3.7805     0.0000 
   C   7    4.1247     0.8238     4.1212     4.9037     4.6677     1.4324 
   S   8    2.4735     1.5396     2.1254     3.0737     3.2394     0.8367 
  Br   9    4.5273     1.4339     4.6549     5.3414     4.9605     2.1921 
   C  10    0.8313     2.5600     1.3242     1.6626     1.3217     2.4768 
   C  11    4.5053     1.6495     4.2275     5.1631     5.2060     1.4256 
   C  12    3.7727     1.4324     3.4356     4.3907     4.5105     0.8238 
   C  13    4.6574     1.4256     4.5244     5.3896     5.2750     1.6495 
   C  14    1.9301     1.4433     1.8595     2.6617     2.6054     1.1750 
   C  15    1.1715     2.2647     1.0495     1.8483     1.9341     1.9344 

              C   7      S   8     Br   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   S   8    2.2507     0.0000 
  Br   9    0.8292     2.9674     0.0000 
   C  10    3.3627     2.0254     3.7165     0.0000 
   C  11    1.4321     2.1023     2.1893     3.9005     0.0000 
   C  12    1.6548     1.3170     2.4840     3.2361     0.8233     0.0000 
   C  13    0.8233     2.4678     1.4296     3.9538     0.8298     1.4321 
   C  14    2.2647     0.8249     2.8118     1.3077     2.6006     1.9309 
   C  15    3.0874     1.3076     3.6054     0.8250     3.3403     2.6012 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.7323     0.0000 
   C  15    3.5418     0.8238     0.0000 



ATOMIC CHARGES
   C   1    0.3978031744
   C   2    0.0128432364
   F   3   -0.1700493607
   F   4   -0.1700493607
   F   5   -0.1700493607
   C   6    0.0257061860
   C   7    0.0350523482
   S   8   -0.1136505351
  Br   9   -0.0489826320
   C  10    0.1042348104
   C  11    0.0010069946
   C  12    0.0061805646
   C  13    0.0067276995
   C  14    0.0624718924
   C  15    0.0207543425


BOND ANGLES
   3    1    4    F   C3    F     73.656
   3    1    5    F   C3    F    149.186
   3    1   10    F   C3   C3    105.067
   4    1    5    F   C3    F     75.530
   4    1   10    F   C3   C3    178.723
   5    1   10    F   C3   C3    105.747
   6    2    7  Car  Car  Car    120.048
   2    6    8  Car  Car   S3    134.995
   2    6   12  Car  Car  Car    120.048
   8    6   12   S3  Car  Car    104.957
   2    7    9  Car  Car   Br    120.331
   2    7   13  Car  Car  Car    119.884
   9    7   13   Br  Car  Car    119.785
   6    8   14  Car   S3   C3     90.005
   1   10   15   C3   C3   C3     90.034
  12   11   13  Car  Car  Car    120.069
   6   12   11  Car  Car  Car    119.884
   7   13   11  Car  Car  Car    120.069
   8   14   15   S3   C3   C3    104.952
  10   15   14   C3   C3   C3    104.957


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