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Products Information


ID: 1701407941
Supplier:Focus Synthesis LLC.

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SMILES:S(=O)(=O)(c1c(OC)cccc1)NC1CCN(C(=O)OC(C)(C)C)CC1	
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    0.8283     0.0000 
   C   3    3.7791     4.3736     0.0000 
   N   4    2.9743     3.6042     0.8226     0.0000 
   N   5    0.8284     1.6565     3.3052     2.4827     0.0000 
   O   6    4.1316     4.6101     0.8306     1.4326     3.7956     0.0000 
   O   7    0.8324     1.1655     4.4426     3.6220     1.1684     4.8710 
   O   8    0.8193     1.1661     3.2122     2.4575     1.1784     3.4519 
   O   9    4.3603     5.0226     0.8257     1.4265     3.7799     1.4346 
   C  10    1.4275     0.8255     4.2952     3.6030     2.1899     4.3821 
   C  11    2.8549     3.6010     1.4334     0.8343     2.1827     2.1946 
   C  12    2.4615     2.9730     1.4363     0.8234     2.1771     1.6701 
   C  13    4.9607     5.4294     1.4460     2.1947     4.6139     0.8292 
   C  14    1.4341     2.1955     2.4719     1.6494     0.8333     2.9818 
   C  15    1.6483     2.1910     2.1825     1.4285     1.4367     2.4833 
   C  16    2.1810     2.9790     2.1860     1.4367     1.4285     2.8693 
   C  17    1.4367     0.8241     5.1598     4.3738     2.1890     5.4260 
   O  18    1.6501     1.4343     3.6060     2.9828     2.1954     3.6126 
   C  19    2.1935     1.4389     5.0363     4.3819     2.9923     5.0432 
   C  20    5.4154     5.7901     2.1947     2.8643     5.1680     1.4318 
   C  21    5.4204     5.9679     1.6642     2.4867     4.9694     1.4276 
   C  22    5.7930     6.2572     2.2012     2.9901     5.4354     1.6614 
   C  23    2.4668     2.1798     3.7920     3.3064     2.9798     3.6153 
   C  24    2.1918     1.4326     5.7874     5.0302     2.9829     5.9705 
   C  25    2.4831     1.6548     5.7319     5.0328     3.3113     5.7999 

              O   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.6516     0.0000 
   O   9    4.9456     3.8827     0.0000 
   C  10    1.9742     1.2385     5.0240     0.0000 
   C  11    3.3496     2.5565     1.6483     3.7863     0.0000 
   C  12    3.2093     1.8070     2.1865     2.8589     1.4260     0.0000 
   C  13    5.6983     4.2751     1.6732     5.1701     2.8794     2.4992 
   C  14    1.9845     1.2587     2.9656     2.4872     1.4208     1.4169 
   C  15    2.4057     1.0322     2.8549     2.1903     1.6499     0.8133 
   C  16    2.5763     2.0745     2.4724     3.3047     0.8241     1.6423 
   C  17    1.2440     1.9746     5.7787     1.4275     4.2916     3.7781 
   O  18    2.4047     1.0230     4.3739     0.8275     3.3097     2.1875 
   C  19    2.5820     2.0721     5.7910     0.8357     4.6096     3.6079 
   C  20    6.1941     4.6719     2.4940     5.4242     3.6121     2.9958 
   C  21    6.1033     4.8020     1.4551     5.7919     2.9960     2.9950 
   C  22    6.5278     5.1053     2.2039     5.9782     3.6183     3.3315 
   C  23    3.2121     1.8018     4.6041     1.4251     3.7884     2.4831 
   C  24    2.0665     2.5763     6.4518     1.6553     5.0264     4.3691 
   C  25    2.6107     2.6126     6.4565     1.4367     5.1640     4.2956 

              C  13      C  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.7935     0.0000 
   C  15    3.3124     0.8292     0.0000 
   C  16    3.6158     0.8175     1.4302     0.0000 
   C  17    6.2476     2.8708     2.9825     3.6010     0.0000 
   O  18    4.3825     2.1980     1.6598     2.9838     2.1857     0.0000 
   C  19    5.8000     3.3229     2.9921     4.1404     1.6541     1.4373 
   C  20    0.8208     4.3743     3.7887     4.3010     6.6142     4.6061 
   C  21    0.8241     4.1361     3.7917     3.8004     6.7715     5.0345 
   C  22    0.8324     4.6108     4.1447     4.3871     7.0766     5.1804 
   C  23    4.3058     2.8665     2.1878     3.6008     2.8526     0.8167 
   C  24    6.7764     3.6121     3.6084     4.3728     0.8249     2.4828 
   C  25    6.5741     3.7993     3.6111     4.6037     1.4274     2.1917 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.9699     0.0000 
   C  21    6.4679     1.4258     0.0000 
   C  22    6.5851     0.8425     0.8146     0.0000 
   C  23    1.6504     4.3828     5.0355     5.0513     0.0000 
   C  24    1.4351     7.0684     7.3553     7.5949     2.9759     0.0000 
   C  25    0.8290     6.7755     7.2169     7.3704     2.4794     0.8250 

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



ATOMIC CHARGES
   S   1    0.0796977453
   C   2    0.1572579923
   C   3    0.4046433854
   N   4   -0.2459269957
   N   5   -0.0790658691
   O   6   -0.4417880799
   O   7   -0.1514976988
   O   8   -0.1514976988
   O   9   -0.2261970601
   C  10    0.1572342413
   C  11    0.0982204287
   C  12    0.0982204287
   C  13    0.1378299069
   C  14    0.1011029947
   C  15    0.0409771102
   C  16    0.0409771102
   C  17    0.0230700849
   O  18   -0.4700728956
   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
   2    1    5  Car  So2   N3    178.571
   2    1    7  Car  So2   O2     89.144
   2    1    8  Car  So2   O2     90.105
   5    1    7   N3  So2   O2     89.427
   5    1    8   N3  So2   O2     91.324
   7    1    8   O2  So2   O2    179.249
   1    2   10  So2  Car  Car    119.355
   1    2   17  So2  Car  Car    120.792
  10    2   17  Car  Car  Car    119.853
   4    3    6  Nam   C2   O3    120.117
   4    3    9  Nam   C2   O2    119.862
   6    3    9   O3   C2   O2    120.021
   3    4   11   C2  Nam   C3    119.795
   3    4   12   C2  Nam   C3    121.531
  11    4   12   C3  Nam   C3    118.675
   1    5   14  So2   N3   C3    119.320
   3    6   13   C2   O3   C3    121.189
   2   10   18  Car  Car   O3    120.388
   2   10   19  Car  Car  Car    120.038
  18   10   19   O3  Car  Car    119.574
   4   11   16  Nam   C3   C3    120.066
   4   12   15  Nam   C3   C3    121.560
   6   13   20   O3   C3   C3    120.396
   6   13   21   O3   C3   C3    119.426
   6   13   22   O3   C3   C3    178.336
  20   13   21   C3   C3   C3    120.178
  20   13   22   C3   C3   C3     61.268
  21   13   22   C3   C3   C3     58.910
   5   14   15   N3   C3   C3    119.582
   5   14   16   N3   C3   C3    119.836
  15   14   16   C3   C3   C3    120.582
  12   15   14   C3   C3   C3    119.238
  11   16   14   C3   C3   C3    119.880
   2   17   24  Car  Car  Car    120.630
  10   18   23  Car   O3   C3    120.163
  10   19   25  Car  Car  Car    119.312
  17   24   25  Car  Car  Car    119.799
  19   25   24  Car  Car  Car    120.367


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