Sign In Join Free

Products Information


ID: 1701407891
Supplier:Focus Synthesis LLC.

Get a quote


SMILES:C(F)(F)(F)CCCSc1ccc(Br)cc1	
FORMULA: C10H10BrF3S
MASS: 299.1506
EXACT MASS: 297.9638680
INTERATOMIC DISTANCES

              C   1      F   2      F   3      F   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   F   2    0.8254     0.0000 
   F   3    0.8221     0.9995     0.0000 
   F   4    0.8284     1.5969     1.0064     0.0000 
   C   5    3.0795     2.8685     3.7637     3.7708     0.0000 
   C   6    4.6485     4.5115     5.3768     5.2649     1.6508     0.0000 
   S   7    2.4679     2.1184     3.0671     3.2341     0.8309     2.4635 
  Br   8    5.4514     5.3330     6.1901     6.0441     2.4735     0.8228 
   C   9    3.2994     3.2891     4.0679     3.8654     0.8333     1.4250 
   C  10    3.7625     3.4234     4.3788     4.5007     0.8233     1.4352 
   C  11    4.1168     4.1079     4.8902     4.6577     1.4352     0.8233 
   C  12    4.4959     4.2169     5.1521     5.1959     1.4250     0.8250 
   C  13    0.8309     1.3112     1.6529     1.3205     2.4679     3.9449 
   C  14    1.9267     1.8528     2.6549     2.6001     1.1708     2.7263 
   C  15    1.1667     1.0345     1.8381     1.9312     1.9307     3.5395 

              S   7     Br   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
  Br   8    3.2832     0.0000 
   C   9    1.5375     2.1795     0.0000 
   C  10    1.3117     2.1829     1.4352     0.0000 
   C  11    2.2474     1.4292     0.8233     1.6583     0.0000 
   C  12    2.0988     1.4229     1.6466     0.8275     1.4280     0.0000 
   C  13    2.0194     4.7280     2.5522     3.2266     3.3547     3.8906 
   C  14    0.8279     3.5361     1.4371     1.9279     2.2581     2.5958 
   C  15    1.3059     4.3548     2.2650     2.5958     3.0870     3.3366 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.3019     0.0000 
   C  15    0.8250     0.8296     0.0000 



ATOMIC CHARGES
   C   1    0.3978031744
   F   2   -0.1700493607
   F   3   -0.1700493607
   F   4   -0.1700493607
   C   5    0.0252468701
   C   6    0.0345977300
   S   7   -0.1136657698
  Br   8   -0.0489984899
   C   9    0.0066544745
   C  10    0.0066544745
   C  11    0.0071973809
   C  12    0.0071973809
   C  13    0.1042348104
   C  14    0.0624717044
   C  15    0.0207543418


BOND ANGLES
   2    1    3    F   C3    F     74.705
   2    1    4    F   C3    F    149.850
   2    1   13    F   C3   C3    104.679
   3    1    4    F   C3    F     75.146
   3    1   13    F   C3   C3    179.384
   4    1   13    F   C3   C3    105.470
   7    5    9   S3  Car  Car    135.000
   7    5   10   S3  Car  Car    104.931
   9    5   10  Car  Car  Car    120.069
   8    6   12   Br  Car  Car    119.422
  11    6   12  Car  Car  Car    120.069
   8    6   11   Br  Car  Car    120.510
   5    7   14  Car   S3   C3     89.794
   5    9   11  Car  Car  Car    120.069
   5   10   12  Car  Car  Car    119.365
   6   11    9  Car  Car  Car    119.863
   6   12   10  Car  Car  Car    120.566
   1   13   15   C3   C3   C3     89.592
   7   14   15   S3   C3   C3    103.979
  13   15   14   C3   C3   C3    103.777


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