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3-(3-methoxyphenylsulfonyl)azetidine
3-(3-methoxyphenylsulfonyl)azetidine
ID: BP-11698
Supplier:BroadPharm

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SMILES:c1(cccc(c1)OC)S(=O)(=O)C1CNC1	OMe
FORMULA: C10H13NO3S
MASS: 227.2801
EXACT MASS: 227.0616143
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4307     0.0000 
   C   3    1.9947     0.6000     0.0000 
   N   4    2.2427     0.8486     0.6000     0.0000 
   C   5    1.7599     0.6000     0.8486     0.6000     0.0000 
   C   6    0.6000     1.4652     2.0653     2.1495     1.5817     0.0000 
   C   7    1.0392     2.0510     2.6496     2.6812     2.0917     0.6000 
   C   8    1.2000     2.4832     3.0805     3.1886     2.6161     1.0392 
   C   9    1.0392     2.4630     3.0336     3.2521     2.7275     1.2000 
   C  10    0.6000     2.0016     2.5392     2.8297     2.3593     1.0392 
   S  11    0.8415     0.8612     1.2953     1.7017     1.3999     1.2197 
   O  12    0.3962     1.0388     1.6134     1.8465     1.3731     0.6220 
   O  13    1.1549     0.2857     0.8453     1.1324     0.8058     1.2505 
   O  14    1.5848     3.0151     3.5687     3.8227     3.3117     1.7963 
   C  15    2.1542     3.5781     4.1173     4.3968     3.8964     2.3895 

              C   7      C   8      C   9      C  10      S  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.2000     1.0392     0.6000     0.0000 
   S  11    1.7924     2.0392     1.8382     1.2860     0.0000 
   O  12    1.1991     1.5030     1.4244     0.9890     0.5979     0.0000 
   O  13    1.8476     2.2435     2.1917     1.7186     0.5979     0.7687 
   O  14    1.5831     1.0347     0.5963     1.0374     2.3230     1.9798 
   C  15    2.1522     1.5762     1.1896     1.5790     2.8472     2.5504 

              O  13      O  14      C  15
              ---------------------------------
   O  13    0.0000 
   O  14    2.7368     0.0000 
   C  15    3.2964     0.5932     0.0000 



ATOMIC CHARGES
   C   1    0.1087213147
   C   2    0.1683570854
   C   3    0.1141329240
   N   4   -0.2143346710
   C   5    0.1141329240
   C   6    0.0185464979
   C   7    0.0044295162
   C   8    0.0369816559
   C   9    0.1400190651
   C  10    0.0552205878
   S  11    0.0098879550
   O  12   -0.1685881590
   O  13   -0.1685881590
   O  14   -0.4713858644
   C  15    0.2524673275


BOND ANGLES
  10    1   11  Car  Car  So2    125.451
   6    1   10  Car  Car  Car    120.001
   6    1   11  Car  Car  So2    114.549
   3    2   11   C3   C3  So2    123.884
   5    2   11   C3   C3  So2    146.116
   3    2    5   C3   C3   C3     90.000
   2    3    4   C3   C3   N3     90.000
   3    4    5   C3   N3   C3     90.000
   2    5    4   C3   C3   N3     90.000
   1    6    7  Car  Car  Car    120.001
   6    7    8  Car  Car  Car    119.999
   7    8    9  Car  Car  Car    120.001
   8    9   10  Car  Car  Car    120.001
   8    9   14  Car  Car   O3    119.738
  10    9   14  Car  Car   O3    120.262
   1   10    9  Car  Car  Car    119.999
   1   11    2  Car  So2   C3    114.335
   1   11   12  Car  So2   O2     25.452
   1   11   13  Car  So2   O2    105.458
   2   11   12   C3  So2   O2     88.884
   2   11   13   C3  So2   O2      8.877
  12   11   13   O2  So2   O2     80.006
   9   14   15  Car   O3   C3    179.884


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