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Products Information


ID: 1701407893
Supplier:Focus Synthesis LLC.

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SMILES:C(F)(F)(F)CCCSc1ccc(B(O)O)cc1	
FORMULA: C10H12BF3O2S
MASS: 264.0723
EXACT MASS: 264.0603157
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      C   5      F   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    5.4514     0.0000 
   C   3    4.6485     0.8228     0.0000 
   C   4    4.4959     1.4229     0.8250     0.0000 
   C   5    4.1168     1.4292     0.8233     1.4280     0.0000 
   F   6    0.8221     6.1901     5.3768     5.1521     4.8902     0.0000 
   F   7    0.8284     6.0441     5.2649     5.1959     4.6577     1.0064 
   F   8    0.8254     5.3330     4.5115     4.2169     4.1079     0.9995 
   O   9    5.8643     0.8296     1.4839     2.2145     1.7500     6.6402 
   O  10    6.0985     0.8250     1.4771     1.7301     2.2127     6.8030 
   C  11    3.0795     2.4735     1.6508     1.4250     1.4352     3.7637 
   S  12    2.4679     3.2832     2.4635     2.0988     2.2474     3.0671 
   C  13    3.2994     2.1795     1.4250     1.6466     0.8233     4.0679 
   C  14    3.7625     2.1829     1.4352     0.8275     1.6583     4.3788 
   C  15    0.8309     4.7280     3.9449     3.8906     3.3547     1.6529 
   C  16    1.9267     3.5361     2.7263     2.5958     2.2581     2.6549 
   C  17    1.1667     4.3548     3.5395     3.3366     3.0870     1.8381 

              F   7      F   8      O   9      O  10      C  11      S  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    1.5969     0.0000 
   O   9    6.3802     5.8465     0.0000 
   O  10    6.7352     5.9008     1.3112     0.0000 
   C  11    3.7708     2.8685     3.0587     3.0402     0.0000 
   S  12    3.2341     2.1184     3.8888     3.7964     0.8309     0.0000 
   C  13    3.8654     3.2891     2.5728     2.9011     0.8333     1.5375 
   C  14    4.5007     3.4234     2.9167     2.5575     0.8233     1.3117 
   C  15    1.3205     1.3112     5.0911     5.4147     2.4679     2.0194 
   C  16    2.6001     1.8528     4.0030     4.1718     1.1708     0.8279 
   C  17    1.9312     1.0345     4.8326     4.9668     1.9307     1.3059 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.4352     0.0000 
   C  15    2.5522     3.2266     0.0000 
   C  16    1.4371     1.9279     1.3019     0.0000 
   C  17    2.2650     2.5958     0.8250     0.8296     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   F   6    0.0000000000
   F   7    0.0000000000
   F   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   C  11    0.0000000000
   S  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000


BOND ANGLES
   6    1    7    F   C3    F     75.146
   6    1    8    F   C3    F     74.705
   6    1   15    F   C3   C3    179.384
   7    1    8    F   C3    F    149.850
   7    1   15    F   C3   C3    105.470
   8    1   15    F   C3   C3    104.679
   3    2    9  Car   B2   O3    127.794
   3    2   10  Car   B2   O3    127.379
   9    2   10   O3   B2   O3    104.827
   2    3    4   B2  Car  Car    119.422
   2    3    5   B2  Car  Car    120.510
   4    3    5  Car  Car  Car    120.069
   3    4   14  Car  Car  Car    120.566
   3    5   13  Car  Car  Car    119.863
  12   11   13   S3  Car  Car    135.000
  12   11   14   S3  Car  Car    104.931
  13   11   14  Car  Car  Car    120.069
  11   12   16  Car   S3   C3     89.794
   5   13   11  Car  Car  Car    120.069
   4   14   11  Car  Car  Car    119.365
   1   15   17   C3   C3   C3     89.592
  12   16   17   S3   C3   C3    103.979
  15   17   16   C3   C3   C3    103.777


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