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Products Information


ID: 1701407890
Supplier:Focus Synthesis LLC.

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SMILES:c1(B(O)O)c(SCCCC(F)(F)F)cccc1	
FORMULA: C10H12BF3O2S
MASS: 264.0723
EXACT MASS: 264.0603157
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      F   5      F   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    0.8250     0.0000 
   C   3    3.7625     3.8533     0.0000 
   C   4    0.8233     1.4301     3.0795     0.0000 
   F   5    4.3788     4.3475     0.8221     3.7637     0.0000 
   F   6    4.5007     4.6506     0.8284     3.7708     1.0064     0.0000 
   F   7    3.4234     3.3515     0.8254     2.8685     0.9995     1.5969 
   O   8    1.4870     0.8366     4.6275     2.2235     5.0647     5.4378 
   O   9    1.4778     0.8226     3.3834     1.7430     3.7630     4.2074 
   S  10    1.3117     1.4572     2.4679     0.8309     3.0671     3.2341 
   C  11    0.8275     1.4331     4.4959     1.4250     5.1521     5.1959 
   C  12    3.2266     3.4738     0.8309     2.4679     1.6529     1.3205 
   C  13    1.4352     2.1913     3.2994     0.8333     4.0679     3.8654 
   C  14    1.9279     2.2570     1.9267     1.1708     2.6549     2.6001 
   C  15    2.5958     2.7240     1.1667     1.9307     1.8381     1.9312 
   C  16    1.4352     2.1886     4.6485     1.6508     5.3768     5.2649 
   C  17    1.6583     2.4833     4.1168     1.4352     4.8902     4.6577 

              F   7      O   8      O   9      S  10      C  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   O   8    4.0653     0.0000 
   O   9    2.7668     1.3208     0.0000 
   S  10    2.1184     2.2854     1.3267     0.0000 
   C  11    4.2169     1.7462     2.2153     2.0988     0.0000 
   C  12    1.3112     4.2933     3.1659     2.0194     3.8906     0.0000 
   C  13    3.2891     2.9213     2.5759     1.5375     1.6466     2.5522 
   C  14    1.8528     3.0925     2.1366     0.8279     2.5958     1.3019 
   C  15    1.0345     3.5243     2.3529     1.3059     3.3366     0.8250 
   C  16    4.5115     2.5711     2.9113     2.4635     0.8250     3.9449 
   C  17    4.1079     3.0587     3.0565     2.2474     1.4280     3.3547 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.4371     0.0000 
   C  15    2.2650     0.8296     0.0000 
   C  16    1.4250     2.7263     3.5395     0.0000 
   C  17    0.8233     2.2581     3.0870     0.8233     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   F   5    0.0000000000
   F   6    0.0000000000
   F   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   S  10    0.0000000000
   C  11    0.0000000000
   C  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
   2    1    4   B2  Car  Car    120.360
   2    1   11   B2  Car  Car    120.274
   4    1   11  Car  Car  Car    119.365
   1    2    8  Car   B2   O3    126.992
   1    2    9  Car   B2   O3    127.509
   8    2    9   O3   B2   O3    105.499
   5    3   12    F   C3   C3    179.384
   6    3   12    F   C3   C3    105.470
   7    3   12    F   C3   C3    104.679
   5    3    6    F   C3    F     75.146
   5    3    7    F   C3    F     74.705
   6    3    7    F   C3    F    149.850
   1    4   10  Car  Car   S3    104.931
   1    4   13  Car  Car  Car    120.069
  10    4   13   S3  Car  Car    135.000
   4   10   14  Car   S3   C3     89.794
   1   11   16  Car  Car  Car    120.566
   3   12   15   C3   C3   C3     89.592
   4   13   17  Car  Car  Car    120.069
  10   14   15   S3   C3   C3    103.979
  12   15   14   C3   C3   C3    103.777
  11   16   17  Car  Car  Car    120.069
  13   17   16  Car  Car  Car    119.863


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