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Products Information


ID: 1701407859
Supplier:Focus Synthesis LLC.

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SMILES:C(=O)(N[C@H](C(=O)O)CSCC(F)F)OC(C)(C)C	
FORMULA: C10H17F2NO4S
MASS: 285.3081
EXACT MASS: 285.0846355
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5604     0.0000 
   N   3    0.8251     0.8546     0.0000 
   C   4    1.7202     0.8278     1.3591     0.0000 
   O   5    0.8270     2.2633     1.4220     2.5381     0.0000 
   O   6    0.8115     1.8575     1.4190     1.6234     1.4259     0.0000 
   O   7    2.5344     1.3447     2.0893     0.8167     3.3475     2.3984 
   C   8    1.4371     2.9886     2.1861     3.1104     0.8339     1.6595 
   S   9    2.4088     1.3376     1.5984     2.1384     2.8015     2.9872 
   C  10    3.6301     2.6504     2.8601     3.4271     3.8635     4.2743 
   O  11    1.5612     1.4938     1.6249     0.8217     2.3612     1.0868 
   C  12    2.3056     0.8297     1.5043     1.4750     2.9060     2.6835 
   F  13    4.4240     3.3181     3.6336     4.0396     4.6895     5.0333 
   F  14    4.1514     3.3717     3.4450     4.1754     4.2439     4.8603 
   C  15    3.2368     2.0077     2.4184     2.7199     3.6341     3.7769 
   C  16    2.1802     3.6889     2.8513     3.8875     1.4293     2.4700 
   C  17    1.6501     3.1562     2.4750     3.0570     1.4315     1.4403 
   C  18    2.1747     3.7342     2.9648     3.7534     1.6498     2.1769 
   H  19    3.1572     2.5183     2.4765     3.3436     3.2482     3.8821 

              O   7      C   8      S   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    3.9258     0.0000 
   S   9    2.3952     3.6315     0.0000 
   C  10    3.5510     4.6916     1.3211     0.0000 
   O  11    1.4223     2.7359     2.8271     4.1438     0.0000 
   C  12    1.5905     3.6895     0.8209     1.9872     2.2543     0.0000 
   F  13    4.0277     5.5192     2.0465     0.8309     4.8026     2.5648 
   F  14    4.3549     5.0443     2.0375     0.8249     4.8512     2.7745 
   C  15    2.7547     4.4656     0.8367     0.8304     3.4851     1.2457 
   C  16    4.7042     0.8105     4.1554     5.0826     3.5448     4.3292 
   C  17    3.8387     0.8238     4.0444     5.2139     2.4912     3.9408 
   C  18    4.5553     0.8161     4.4434     5.5056     3.2550     4.4678 
   H  19    3.6520     4.0557     1.2570     0.8186     3.9561     2.0727 

              F  13      F  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   F  13    0.0000 
   F  14    1.0042     0.0000 
   C  15    1.3200     1.6553     0.0000 
   C  16    5.9126     5.3224     4.9709     0.0000 
   C  17    6.0267     5.6509     4.8778     1.4142     0.0000 
   C  18    6.3338     5.8416     5.2785     0.8247     0.8065     0.0000 
   H  19    1.5923     1.0013     1.3086     4.3724     4.6506     4.8587 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   C   1    0.4213865295
   C   2    0.2118094169
   N   3   -0.1579731074
   C   4    0.3852113784
   O   5   -0.4407887257
   O   6   -0.2245535219
   O   7   -0.2437148005
   C   8    0.1378772498
   S   9   -0.1324872395
   C  10    0.2566938318
   O  11   -0.2437148005
   C  12    0.0910504826
   F  13   -0.2076483172
   F  14   -0.2076483172
   C  15    0.1199403240
   C  16    0.0437421798
   C  17    0.0437421798
   C  18    0.0437421798
   H  19    0.1033330778


BOND ANGLES
   3    1    5  Nam   C2   O3    118.800
   3    1    6  Nam   C2   O2    120.232
   5    1    6   O3   C2   O2    120.968
   3    2    4  Nam   C3  Cac    107.753
   3    2   12  Nam   C3   C3    126.529
   4    2   12  Cac   C3   C3    125.718
   1    3    2   C2  Nam   C3    136.546
   2    4    7   C3  Cac O.co2    109.711
   2    4   11   C3  Cac O.co2    129.817
   7    4   11 O.co2  Cac O.co2    120.472
   1    5    8   C2   O3   C3    119.825
   5    8   16   O3   C3   C3    120.720
   5    8   17   O3   C3   C3    119.439
   5    8   18   O3   C3   C3    178.355
  16    8   17   C3   C3   C3    119.841
  16    8   18   C3   C3   C3     60.924
  17    8   18   C3   C3   C3     58.916
  12    9   15   C3   S3   C3     97.441
  13   10   15    F   C3   C3    105.224
  14   10   15    F   C3   C3    179.900
  15   10   19   C3   C3   HC    105.035
  13   10   14    F   C3    F     74.676
  13   10   19    F   C3   HC    149.741
  14   10   19    F   C3   HC     75.065
   2   12    9   C3   C3   S3    108.271
   9   15   10   S3   C3   C3    104.822


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


CHIRAL ATOMS
  10   15    9   12    179.974