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Calcium dobesilate calcium bis(2,5-dihydroxybenzenesulfonate)
Calcium dobesilate
calcium bis(2,5-dihydroxybenzenesulfonate) ID: BBC/439
CAS:20123-80-2
Supplier:Aronis

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SMILES:S(=O)(=O)(c1cc(ccc1O)O)[O-].S(=O)(=O)(c1cc(ccc1O)O)[O-].[Ca+2]	
FORMULA: C12H10CaO10S2
MASS: 418.4098
EXACT MASS: 417.9341295
INTERATOMIC DISTANCES

              S   1      S   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    6.0509     0.0000 
   C   3    1.3407     5.5213     0.0000 
   C   4    6.8065     1.3370     6.0510     0.0000 
   C   5    2.3167     6.5047     1.3344     6.8310     0.0000 
   C   6    6.4479     2.3000     5.4865     1.3236     6.0512     0.0000 
   O   7    1.3298     6.8052     2.6706     7.7189     3.5301     7.5207 
   O   8    5.5213     1.3407     5.2868     2.6777     6.4473     3.5261 
   O   9    1.3277     4.9368     1.8888     5.8385     3.1952     5.6914 
   O  10    1.3299     7.2380     1.8840     7.8798     2.0092     7.3671 
   O  11    7.2503     1.3406     6.8145     1.8919     7.8335     3.1880 
   O  12    4.9358     1.3236     4.2715     1.8861     5.1980     2.0058 
   C  13    2.3148     4.2383     1.3291     4.7221     2.3039     4.1889 
   C  14    8.1223     2.3127     7.3799     1.3291     8.1408     2.2977 
   C  15    3.5230     4.1704     2.2931     4.2634     2.6416     3.4105 
   C  16    8.9889     3.5215     8.1083     2.2977     8.7049     2.6541 
   C  17    3.5154     6.4438     2.2916     6.5086     1.3127     5.5315 
   C  18    7.5169     3.5129     6.4397     2.2917     6.7985     1.3277 
   C  19    3.9899     5.3853     2.6491     5.2959     2.2915     4.2477 
   C  20    8.7198     3.9862     7.6953     2.6492     8.1067     2.2977 
   O  21    2.6750     3.3766     2.3113     4.1839     3.5293     4.0370 
   O  22    8.7256     2.6750     8.1484     2.3091     9.0426     3.5184 
  Ca  23    3.9846     8.7016     5.3253     9.8024     6.1088     9.8305 
   O  24    7.5226     4.5916     6.3118     3.5056     6.4041     2.2917 
   O  25    4.6042     7.6761     3.5137     7.6175     2.2876     6.5349 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    6.0511     0.0000 
   O   9    1.8817     4.2704     0.0000 
   O  10    1.8807     6.8026     2.6576     0.0000 
   O  11    7.8918     1.8960     6.0635     8.4798     0.0000 
   O  12    5.8336     1.8808     3.9542     6.0511     2.6643     0.0000 
   C  13    3.5337     4.1501     2.0206     3.1869     5.5532     2.9614 
   C  14    9.0010     3.5391     7.1194     9.2076     2.0152     3.1881 
   C  15    4.8033     4.4960     3.3467     4.1395     5.5068     2.8555 
   C  16    9.9684     4.8090     8.0954     9.9791     3.3355     4.1493 
   C  17    4.7900     6.6556     4.1476     3.3191     7.7826     5.1231 
   C  18    8.6614     4.8004     6.8790     8.3182     4.1481     3.3306 
   C  19    5.3197     5.7940     4.2092     4.1980     6.7059     4.0953 
   C  20    9.8150     5.3269     7.9890     9.5787     4.2067     4.2035 
   O  21    3.5405     2.9806     1.6699     3.8801     4.5998     2.2980 
   O  22    9.4575     3.5446     7.6004     9.9016     1.6601     3.8779 
  Ca  23    2.6549     7.6750     4.1876     4.2165     9.5702     7.9695 
   O  24    8.7631     5.7880     7.1089     8.1324     5.3952     4.0893 
   O  25    5.7880     7.9651     5.4007     4.0894     9.0067     6.3672 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.0510     0.0000 
   C  15    1.3282     5.5466     0.0000 
   C  16    6.7922     1.3236     6.0637     0.0000 
   C  17    2.6491     7.7596     2.2806     8.1388     0.0000 
   C  18    5.2089     2.6451     4.2060     2.2905     6.0593     0.0000 
   C  19    2.2916     6.5086     1.3065     6.8286     1.3291     4.7304 
   C  20    6.4319     2.2917     5.4964     1.3235     7.3799     1.3208 
   O  21    1.3387     5.4806     2.3168     6.4283     3.9878     5.2571 
   O  22    6.8385     1.3349     6.5358     2.3000     8.7997     3.9800 
  Ca  23    6.0976    10.9996     7.4039    12.0984     7.4006    11.0520 
   O  24    5.2298     3.9854     4.0199     3.5255     5.4619     1.3405 
   O  25    3.9925     8.8149     3.5133     9.0552     1.3434     6.8629 

              C  19      C  20      O  21      O  22     Ca  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.0510     0.0000 
   O  21    3.5146     6.3326     0.0000 
   O  22    7.6028     3.5105     6.0509     0.0000 
  Ca  23    7.9744    12.1205     5.7984    11.2174     0.0000 
   O  24    4.1647     2.3194     5.6075     5.3203    11.2873     0.0000 
   O  25    2.3235     8.1648     5.3312     9.9253     8.2989     6.0511 

              O  25
              -----------
   O  25    0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   S   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   O   7   -1.0000000000
   O   8   -1.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000
   O  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   O  21    0.0000000000
   O  22    0.0000000000
  Ca  23    0.0000000000
   O  24    0.0000000000
   O  25    0.0000000000


BOND ANGLES
   3    1    7  Car  Sac   O-    179.727
   3    1    9  Car  Sac   O2     90.117
   3    1   10  Car  Sac   O2     89.729
   7    1    9   O-  Sac   O2     90.156
   7    1   10   O-  Sac   O2     89.998
   9    1   10   O2  Sac   O2    179.846
   4    2    8  Car  Sac   O-    179.907
   4    2   11  Car  Sac   O2     89.909
   4    2   12  Car  Sac   O2     90.288
   8    2   11   O-  Sac   O2     89.998
   8    2   12   O-  Sac   O2     89.805
  11    2   12   O2  Sac   O2    179.803
   1    3    5  Sac  Car  Car    120.003
   1    3   13  Sac  Car  Car    120.229
   5    3   13  Car  Car  Car    119.768
   2    4    6  Sac  Car  Car    119.644
   2    4   14  Sac  Car  Car    120.322
   6    4   14  Car  Car  Car    120.034
   3    5   17  Car  Car  Car    119.923
   4    6   18  Car  Car  Car    119.619
   3   13   15  Car  Car  Car    119.300
   3   13   21  Car  Car   O3    120.078
  15   13   21  Car  Car   O3    120.623
   4   14   16  Car  Car  Car    120.034
   4   14   22  Car  Car   O3    120.170
  16   14   22  Car  Car   O3    119.795
  13   15   19  Car  Car  Car    120.864
  14   16   20  Car  Car  Car    119.929
   5   17   25  Car  Car   O3    118.910
   5   17   19  Car  Car  Car    120.310
  19   17   25  Car  Car   O3    120.780
   6   18   24  Car  Car   O3    118.385
   6   18   20  Car  Car  Car    120.347
  20   18   24  Car  Car   O3    121.269
  15   19   17  Car  Car  Car    119.836
  16   20   18  Car  Car  Car    120.036


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