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ID: 1701407975
Supplier:Focus Synthesis LLC.

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SMILES:S(=O)(=O)(c1c(OC)cccc1)N[C@@H]1CN(C(=O)OC(C)(C)C)CCC1	
FORMULA: C17H26N2O5S
MASS: 370.4637
EXACT MASS: 370.1562429
INTERATOMIC DISTANCES

              S   1      C   2      C   3      N   4      N   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    2.9580     0.0000 
   C   3    0.8265     3.2861     0.0000 
   N   4    2.4666     0.8164     2.9683     0.0000 
   N   5    0.8292     2.8456     1.6556     2.1782     0.0000 
   O   6    2.8283     0.8301     2.9455     1.4211     2.9536     0.0000 
   O   7    0.8316     2.1730     1.1704     1.7980     1.1801     1.9968 
   O   8    0.8332     3.7667     1.1690     3.2174     1.1763     3.6615 
   C   9    1.6451     1.4181     2.1808     0.8216     1.4275     1.6332 
   C  10    1.4262     2.1729     2.1827     1.4275     0.8216     2.4585 
   O  11    3.7530     0.8135     4.0996     1.4102     3.5729     1.4295 
   C  12    1.4390     2.9630     0.8341     2.8555     2.1979     2.4453 
   C  13    3.5662     1.4231     3.5665     2.1675     3.7584     0.8223 
   C  14    2.9756     1.4221     3.5987     0.8289     2.4779     2.1798 
   C  15    1.4351     4.1106     0.8245     3.7755     2.1929     3.7494 
   O  16    1.6534     2.1726     1.4313     2.1804     2.1929     1.6218 
   C  17    2.8527     2.1708     3.5926     1.4249     2.1776     2.8459 
   C  18    2.1818     2.4611     2.9752     1.6447     1.4267     2.9576 
   C  19    2.1936     3.5897     1.4390     3.5970     2.9904     2.9519 
   C  20    3.7400     2.1758     3.5531     2.8401     4.0945     1.4190 
   C  21    4.2451     1.6368     4.3221     2.4531     4.3332     1.4168 
   C  22    4.3327     2.1731     4.2534     2.9560     4.5686     1.6446 
   C  23    2.4701     2.1862     2.1748     2.4793     2.9787     1.4201 
   C  24    2.1960     4.5934     1.4413     4.3722     2.9902     4.1096 
   C  25    2.4805     4.3616     1.6540     4.2880     3.3096     3.7624 

              O   7      O   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.6648     0.0000 
   C   9    1.0184     2.4044     0.0000 
   C  10    1.2477     1.9805     0.8253     0.0000 
   O  11    2.9813     4.5499     2.1610     2.8377     0.0000 
   C  12    1.2471     1.9877     2.1872     2.4838     3.7566     0.0000 
   C  13    2.7414     4.3943     2.4554     3.2807     1.6449     2.9414 
   C  14    2.4483     3.6256     1.4325     1.6563     1.6305     3.6022 
   C  15    1.9806     1.2476     2.9740     2.8613     4.9241     1.4301 
   O  16    1.0198     2.4088     1.6545     2.1896     2.9518     0.8235 
   C  17    2.5445     3.3524     1.6448     1.4266     2.4554     3.7826 
   C  18    2.0685     2.5822     1.4250     0.8237     2.9513     3.3074 
   C  19    2.0716     2.5848     2.9818     3.3102     4.3464     0.8265 
   C  20    2.9668     4.5328     2.9499     3.7547     2.4710     2.8078 
   C  21    3.4135     5.0783     2.9454     3.7533     1.4304     3.7325 
   C  22    3.5192     5.1520     3.2777     4.1030     2.1766     3.5569 
   C  23    1.7988     3.2150     2.1889     2.8629     2.8495     1.4131 
   C  24    2.5889     2.0704     3.6071     3.6076     5.3981     1.6644 
   C  25    2.6148     2.6092     3.6017     3.7865     5.1366     1.4327 

              C  13      C  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.8451     0.0000 
   C  15    4.3325     4.3708     0.0000 
   O  16    2.1516     2.9788     2.1809     0.0000 
   C  17    3.5776     0.8250     4.2878     3.2993     0.0000 
   C  18    3.7591     1.4301     3.6022     2.9781     0.8216     0.0000 
   C  19    3.2730     4.3738     1.6504     1.4322     4.5973     4.1338 
   C  20    0.8261     3.5822     4.2379     2.1376     4.2649     4.3389 
   C  21    0.8075     2.9570     5.1051     2.9290     3.7595     4.0978 
   C  22    0.8223     3.5788     4.9801     2.8221     4.3438     4.5689 
   C  23    1.6349     3.3081     2.8432     0.8167     3.7819     3.5983 
   C  24    4.5767     5.0334     0.8261     2.4878     5.0268     4.3777 
   C  25    4.1057     5.0268     1.4198     2.1891     5.1540     4.5989 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.9289     0.0000 
   C  21    4.0804     1.4179     0.0000 
   C  22    3.7456     0.8338     0.8108     0.0000 
   C  23    1.6381     1.3946     2.4423     2.1598     0.0000 
   C  24    1.4433     4.3325     5.3772     5.1297     2.9748     0.0000 
   C  25    0.8328     3.7454     4.9131     4.5681     2.4708     0.8250 

              C  25
              -----------
   C  25    0.0000 



ATOMIC CHARGES
   S   1    0.0797488826
   C   2    0.4046843090
   C   3    0.1572587790
   N   4   -0.2445319187
   N   5   -0.0774231154
   O   6   -0.4417877089
   O   7   -0.1514970505
   O   8   -0.1514970505
   C   9    0.1159358830
   C  10    0.1175979914
   O  11   -0.2261964654
   C  12    0.1572342447
   C  13    0.1378299091
   C  14    0.0968256437
   C  15    0.0230700882
   O  16   -0.4700728956
   C  17    0.0231679809
   C  18    0.0228376239
   C  19    0.0382912749
   C  20    0.0437415187
   C  21    0.0437415187
   C  22    0.0437415187
   C  23    0.2525286635
   C  24    0.0015749440
   C  25    0.0031954311


BOND ANGLES
   3    1    5  Car  So2   N3    179.634
   3    1    7  Car  So2   O2     89.804
   3    1    8  Car  So2   O2     89.553
   5    1    7   N3  So2   O2     90.562
   5    1    8   N3  So2   O2     90.081
   7    1    8   O2  So2   O2    179.357
   4    2    6  Nam   C2   O3    119.334
   4    2   11  Nam   C2   O2    119.813
   6    2   11   O3   C2   O2    120.853
   1    3   12  So2  Car  Car    120.126
   1    3   15  So2  Car  Car    120.739
  12    3   15  Car  Car  Car    119.135
   2    4    9   C2  Nam   C3    119.946
   2    4   14   C2  Nam   C3    119.618
   9    4   14   C3  Nam   C3    120.436
   1    5   10  So2   N3   C3    119.527
   2    6   13   C2   O3   C3    118.907
   4    9   10  Nam   C3   C3    120.173
   5   10    9   N3   C3   C3    120.173
   9   10   18   C3   C3   C3    119.571
   5   10   18   N3   C3   C3    120.257
   3   12   16  Car  Car   O3    119.419
   3   12   19  Car  Car  Car    120.126
  16   12   19   O3  Car  Car    120.455
   6   13   20   O3   C3   C3    118.819
   6   13   21   O3   C3   C3    120.752
   6   13   22   O3   C3   C3    179.586
  20   13   21   C3   C3   C3    120.429
  20   13   22   C3   C3   C3     60.767
  21   13   22   C3   C3   C3     59.662
   4   14   17  Nam   C3   C3    118.984
   3   15   24  Car  Car  Car    121.653
  12   16   23  Car   O3   C3    118.978
  14   17   18   C3   C3   C3    120.587
  10   18   17   C3   C3   C3    120.250
  12   19   25  Car  Car  Car    119.408
  15   24   25  Car  Car  Car    118.613
  19   25   24  Car  Car  Car    121.064


TORSION ANGLES
   6    2    4    9      0.026
   6    2    4   14    179.974
  11    2    4    9    179.974
  11    2    4   14      0.026
  12    3    1    5    179.974
  12    3    1    7      0.026
  12    3    1    8    179.974
  15    3    1    5      0.026
  15    3    1    7    179.974
  15    3    1    8      0.026
   2    4    9   10    179.974
  14    4    9   10      0.026
  10    5    1    3    179.974
  10    5    1    7      0.026
  10    5    1    8    179.974
  13    6    2    4    179.974
  13    6    2   11      0.026
   4    9   10    5    179.974
   4    9   10   18      0.026
   9   10    5    1      0.026
  18   10    5    1    179.974
  16   12    3    1      0.026
  16   12    3   15    179.974
  19   12    3    1    179.974
  19   12    3   15      0.026
  20   13    6    2    179.974
  21   13    6    2      0.026
  22   13    6    2    179.974
   4   14   17   18      0.026
  24   15    3    1    179.974
  24   15    3   12      0.026
  23   16   12    3    179.974
  23   16   12   19      0.026
  14   17   18   10      0.026
  17   18   10    9      0.026
  17   18   10    5    179.974
  25   19   12    3      0.026
  25   19   12   16    179.974
  25   24   15    3      0.026
  19   25   24   15      0.026
  12   19   25   24      0.026
  17   14    4    2    179.974
  17   14    4    9      0.026


CHIRAL ATOMS
  17   14    4    9      0.026