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Products Information


ID: 1701407898
Supplier:Focus Synthesis LLC.

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SMILES:C(C(=O)Oc1ccccc1)(Sc1ccc(F)cc1)(F)F	
FORMULA: C14H9F3O2S
MASS: 298.2803
EXACT MASS: 298.0275352
INTERATOMIC DISTANCES

              C   1      C   2      S   3      O   4      O   5      F   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8261     0.0000 
   S   3    0.8281     1.3097     0.0000 
   O   4    1.4292     0.8260     2.0968     0.0000 
   O   5    1.4399     0.8311     1.4625     1.4321     0.0000 
   F   6    0.8363     1.1713     1.6515     1.2362     1.9884     0.0000 
   F   7    0.8262     1.5953     1.3167     1.9736     2.2661     0.8340 
   C   8    1.4285     2.0930     0.8220     2.8323     2.2732     2.1101 
   C   9    2.1961     1.4422     2.7460     0.8370     1.6582     2.0704 
   C  10    2.9431     3.6855     2.4411     4.3721     3.8840     3.4356 
   F  11    3.7456     4.5012     3.2631     5.1725     4.7040     4.1883 
   C  12    1.6315     2.4379     1.4120     3.0355     2.8371     2.0256 
   C  13    2.1734     2.7190     1.4156     3.5123     2.6859     2.9096 
   C  14    2.8441     3.4739     2.1655     4.2393     3.5004     3.4930 
   C  15    2.4452     3.2493     2.1538     3.8444     3.6088     2.7905 
   C  16    2.4861     1.6601     2.8133     1.4400     1.4292     2.6168 
   C  17    2.8810     2.2095     3.5174     1.4519     2.5021     2.5542 
   C  18    3.6183     2.8831     4.1860     2.2026     3.0007     3.3605 
   C  19    3.3210     2.4949     3.6246     2.1989     2.1967     3.4147 
   C  20    3.8022     2.9964     4.2307     2.4928     2.8758     3.7243 

              F   7      C   8      C   9      C  10      F  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   C   8    1.4612     0.0000 
   C   9    2.8045     3.5351     0.0000 
   C  10    2.6226     1.6191     5.1197     0.0000 
   F  11    3.3604     2.4411     5.9314     0.8220     0.0000 
   C  12    1.2069     0.8163     3.8255     1.4157     2.1656     0.0000 
   C  13    2.2789     0.8183     4.1419     1.4120     2.1616     1.4271 
   C  14    2.7576     1.4156     4.9114     0.8163     1.4120     1.6490 
   C  15    1.9570     1.4048     4.6386     0.8225     1.4229     0.8137 
   C  16    3.2269     3.6351     0.8320     5.2540     6.0760     4.0825 
   C  17    3.3635     4.2774     0.8440     5.8238     6.6222     4.4762 
   C  18    4.1563     4.9756     1.4410     6.5542     7.3624     5.2371 
   C  19    4.0547     4.4461     1.4340     6.0647     6.8865     4.9147 
   C  20    4.4552     5.0487     1.6558     6.6628     7.4831     5.4308 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8220     0.0000 
   C  15    1.6407     1.4272     0.0000 
   C  16    4.1098     4.9194     4.8876     0.0000 
   C  17    4.9285     5.6766     5.2798     1.4607     0.0000 
   C  18    5.5759     6.3510     6.0468     1.6819     0.8239     0.0000 
   C  19    4.8787     5.6958     5.7178     0.8349     1.6711     1.4534 
   C  20    5.5531     6.3590     6.2437     1.4467     1.4400     0.8421 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.8321     0.0000 



ATOMIC CHARGES
   C   1    0.3935547966
   C   2    0.3940918836
   S   3   -0.0396251836
   O   4   -0.4197526801
   O   5   -0.2425447134
   F   6   -0.1801529607
   F   7   -0.1801529607
   C   8    0.0307193830
   C   9    0.1486510880
   C  10    0.1401757253
   F  11   -0.2041714164
   C  12    0.0086273980
   C  13    0.0086273980
   C  14    0.0301411592
   C  15    0.0301411592
   C  16    0.0376008452
   C  17    0.0376008452
   C  18    0.0031330835
   C  19    0.0031330835
   C  20    0.0002020664


BOND ANGLES
   2    1    3   C2   C3   S3    104.702
   2    1    6   C2   C3    F     89.594
   2    1    7   C2   C3    F    149.810
   3    1    6   S3   C3    F    165.704
   3    1    7   S3   C3    F    105.488
   6    1    7    F   C3    F     60.216
   1    2    4   C3   C2   O3    119.778
   1    2    5   C3   C2   O2    120.650
   4    2    5   O3   C2   O2    119.573
   1    3    8   C3   S3  Car    119.924
   2    4    9   C2   O3  Car    120.271
   3    8   12   S3  Car  Car    119.052
   3    8   13   S3  Car  Car    119.312
  12    8   13  Car  Car  Car    121.636
   4    9   16   O3  Car  Car    119.256
   4    9   17   O3  Car  Car    119.470
  16    9   17  Car  Car  Car    121.274
  11   10   14    F  Car  Car    119.061
  14   10   15  Car  Car  Car    121.119
  11   10   15    F  Car  Car    119.819
   8   12   15  Car  Car  Car    119.052
   8   13   14  Car  Car  Car    119.312
  10   14   13  Car  Car  Car    119.061
  10   15   12  Car  Car  Car    119.819
   9   16   19  Car  Car  Car    118.698
   9   17   18  Car  Car  Car    119.525
  17   18   20  Car  Car  Car    119.606
  16   19   20  Car  Car  Car    120.425
  18   20   19  Car  Car  Car    120.472


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    6      0.026
   4    2    1    7      0.026
   5    2    1    3      0.026
   5    2    1    6    179.974
   5    2    1    7    179.974
   8    3    1    2    179.974
   8    3    1    6      0.026
   8    3    1    7      0.026
   9    4    2    1    179.974
   9    4    2    5      0.026
  12    8    3    1      0.026
  13    8    3    1    179.974
  16    9    4    2      0.026
  17    9    4    2    179.974
  11   10   14   13    179.974
  15   10   14   13      0.026
  15   12    8    3    179.974
  15   12    8   13      0.026
  14   13    8    3    179.974
  14   13    8   12      0.026
  10   14   13    8      0.026
  10   15   12    8      0.026
  19   16    9    4    179.974
  19   16    9   17      0.026
  18   17    9    4    179.974
  18   17    9   16      0.026
  20   18   17    9      0.026
  20   19   16    9      0.026
  19   20   18   17      0.026
  14   10   15   12      0.026
  11   10   15   12    179.974
  16   19   20   18      0.026