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Iron(III) p-toluenesulfonate
Iron(III) p-toluenesulfonate ID: B187224
CAS:77214-82-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(ccc(c1)S(=O)(=O)[O-])C.[Fe+3].c1c(ccc(c1)S(=O)(=O)[O-])C.c1c(ccc(c1)S(=O)(=O)[O-])C	[Cl-].[Cl-].C1(C(C[NH2+]C1)[NH3+])
FORMULA: C21H21FeO9S3
MASS: 569.4260
EXACT MASS: 568.9697078
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7440     0.0000 
   C   3    1.2872     0.7433     0.0000 
   C   4    1.4876     1.2896     0.7449     0.0000 
   C   5    1.2855     1.4881     1.2903     0.7472     0.0000 
   C   6    0.7407     1.2868     1.4863     1.2891     0.7419     0.0000 
   C   7    1.2876     0.7429     1.2880     1.9688     2.2310     1.9649 
   S   8    1.9642     2.2310     1.9693     1.2903     0.7429     1.2866 
   O   9    2.5728     2.6819     2.2335     1.4887     1.2873     1.9654 
   O  10    2.2282     2.6822     2.5792     1.9720     1.2889     1.4875 
   O  11    2.6765     2.9742     2.6835     1.9700     1.4860     1.9648 
  Fe  12    5.1190     5.2068     4.6688     3.9472     3.8350     4.4752 
   C  13    0.0000     0.7440     1.2872     1.4876     1.2855     0.7407 
   C  14    0.7440     0.0000     0.7433     1.2896     1.4881     1.2868 
   C  15    1.2872     0.7433     0.0000     0.7449     1.2903     1.4863 
   C  16    1.4876     1.2896     0.7449     0.0000     0.7472     1.2891 
   C  17    1.2855     1.4881     1.2903     0.7472     0.0000     0.7419 
   C  18    0.7407     1.2868     1.4863     1.2891     0.7419     0.0000 
   C  19    1.2876     0.7429     1.2880     1.9688     2.2310     1.9649 
   S  20    1.9642     2.2310     1.9693     1.2903     0.7429     1.2866 
   O  21    2.5728     2.6819     2.2335     1.4887     1.2873     1.9654 
   O  22    2.2282     2.6822     2.5792     1.9720     1.2889     1.4875 
   O  23    2.6765     2.9742     2.6835     1.9700     1.4860     1.9648 
   C  24    0.0000     0.7440     1.2872     1.4876     1.2855     0.7407 
   C  25    0.7440     0.0000     0.7433     1.2896     1.4881     1.2868 
   C  26    1.2872     0.7433     0.0000     0.7449     1.2903     1.4863 
   C  27    1.4876     1.2896     0.7449     0.0000     0.7472     1.2891 
   C  28    1.2855     1.4881     1.2903     0.7472     0.0000     0.7419 
   C  29    0.7407     1.2868     1.4863     1.2891     0.7419     0.0000 
   C  30    1.2876     0.7429     1.2880     1.9688     2.2310     1.9649 
   S  31    1.9642     2.2310     1.9693     1.2903     0.7429     1.2866 
   O  32    2.5728     2.6819     2.2335     1.4887     1.2873     1.9654 
   O  33    2.2282     2.6822     2.5792     1.9720     1.2889     1.4875 
   O  34    2.6765     2.9742     2.6835     1.9700     1.4860     1.9648 

              C   7      S   8      O   9      O  10      O  11     Fe  12
              ------------------------------------------------------------------
   C   7    0.0000 
   S   8    2.9739     0.0000 
   O   9    3.4084     0.7429     0.0000 
   O  10    3.4072     0.7458     1.2889     0.0000 
   O  11    3.7170     0.7432     0.7451     0.7418     0.0000 
  Fe  12    5.9137     3.1897     2.5506     3.3123     2.5994     0.0000 
   C  13    1.2876     1.9642     2.5728     2.2282     2.6765     5.1190 
   C  14    0.7429     2.2310     2.6819     2.6822     2.9742     5.2068 
   C  15    1.2880     1.9693     2.2335     2.5792     2.6835     4.6688 
   C  16    1.9688     1.2903     1.4887     1.9720     1.9700     3.9472 
   C  17    2.2310     0.7429     1.2873     1.2889     1.4860     3.8350 
   C  18    1.9649     1.2866     1.9654     1.4875     1.9648     4.4752 
   C  19    0.0000     2.9739     3.4084     3.4072     3.7170     5.9137 
   S  20    2.9739     0.0000     0.7429     0.7458     0.7432     3.1897 
   O  21    3.4084     0.7429     0.0000     1.2889     0.7451     2.5506 
   O  22    3.4072     0.7458     1.2889     0.0000     0.7418     3.3123 
   O  23    3.7170     0.7432     0.7451     0.7418     0.0000     2.5994 
   C  24    1.2876     1.9642     2.5728     2.2282     2.6765     5.1190 
   C  25    0.7429     2.2310     2.6819     2.6822     2.9742     5.2068 
   C  26    1.2880     1.9693     2.2335     2.5792     2.6835     4.6688 
   C  27    1.9688     1.2903     1.4887     1.9720     1.9700     3.9472 
   C  28    2.2310     0.7429     1.2873     1.2889     1.4860     3.8350 
   C  29    1.9649     1.2866     1.9654     1.4875     1.9648     4.4752 
   C  30    0.0000     2.9739     3.4084     3.4072     3.7170     5.9137 
   S  31    2.9739     0.0000     0.7429     0.7458     0.7432     3.1897 
   O  32    3.4084     0.7429     0.0000     1.2889     0.7451     2.5506 
   O  33    3.4072     0.7458     1.2889     0.0000     0.7418     3.3123 
   O  34    3.7170     0.7432     0.7451     0.7418     0.0000     2.5994 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.7440     0.0000 
   C  15    1.2872     0.7433     0.0000 
   C  16    1.4876     1.2896     0.7449     0.0000 
   C  17    1.2855     1.4881     1.2903     0.7472     0.0000 
   C  18    0.7407     1.2868     1.4863     1.2891     0.7419     0.0000 
   C  19    1.2876     0.7429     1.2880     1.9688     2.2310     1.9649 
   S  20    1.9642     2.2310     1.9693     1.2903     0.7429     1.2866 
   O  21    2.5728     2.6819     2.2335     1.4887     1.2873     1.9654 
   O  22    2.2282     2.6822     2.5792     1.9720     1.2889     1.4875 
   O  23    2.6765     2.9742     2.6835     1.9700     1.4860     1.9648 
   C  24    0.0000     0.7440     1.2872     1.4876     1.2855     0.7407 
   C  25    0.7440     0.0000     0.7433     1.2896     1.4881     1.2868 
   C  26    1.2872     0.7433     0.0000     0.7449     1.2903     1.4863 
   C  27    1.4876     1.2896     0.7449     0.0000     0.7472     1.2891 
   C  28    1.2855     1.4881     1.2903     0.7472     0.0000     0.7419 
   C  29    0.7407     1.2868     1.4863     1.2891     0.7419     0.0000 
   C  30    1.2876     0.7429     1.2880     1.9688     2.2310     1.9649 
   S  31    1.9642     2.2310     1.9693     1.2903     0.7429     1.2866 
   O  32    2.5728     2.6819     2.2335     1.4887     1.2873     1.9654 
   O  33    2.2282     2.6822     2.5792     1.9720     1.2889     1.4875 
   O  34    2.6765     2.9742     2.6835     1.9700     1.4860     1.9648 

              C  19      S  20      O  21      O  22      O  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   S  20    2.9739     0.0000 
   O  21    3.4084     0.7429     0.0000 
   O  22    3.4072     0.7458     1.2889     0.0000 
   O  23    3.7170     0.7432     0.7451     0.7418     0.0000 
   C  24    1.2876     1.9642     2.5728     2.2282     2.6765     0.0000 
   C  25    0.7429     2.2310     2.6819     2.6822     2.9742     0.7440 
   C  26    1.2880     1.9693     2.2335     2.5792     2.6835     1.2872 
   C  27    1.9688     1.2903     1.4887     1.9720     1.9700     1.4876 
   C  28    2.2310     0.7429     1.2873     1.2889     1.4860     1.2855 
   C  29    1.9649     1.2866     1.9654     1.4875     1.9648     0.7407 
   C  30    0.0000     2.9739     3.4084     3.4072     3.7170     1.2876 
   S  31    2.9739     0.0000     0.7429     0.7458     0.7432     1.9642 
   O  32    3.4084     0.7429     0.0000     1.2889     0.7451     2.5728 
   O  33    3.4072     0.7458     1.2889     0.0000     0.7418     2.2282 
   O  34    3.7170     0.7432     0.7451     0.7418     0.0000     2.6765 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.7433     0.0000 
   C  27    1.2896     0.7449     0.0000 
   C  28    1.4881     1.2903     0.7472     0.0000 
   C  29    1.2868     1.4863     1.2891     0.7419     0.0000 
   C  30    0.7429     1.2880     1.9688     2.2310     1.9649     0.0000 
   S  31    2.2310     1.9693     1.2903     0.7429     1.2866     2.9739 
   O  32    2.6819     2.2335     1.4887     1.2873     1.9654     3.4084 
   O  33    2.6822     2.5792     1.9720     1.2889     1.4875     3.4072 
   O  34    2.9742     2.6835     1.9700     1.4860     1.9648     3.7170 

              S  31      O  32      O  33      O  34
              --------------------------------------------
   S  31    0.0000 
   O  32    0.7429     0.0000 
   O  33    0.7458     1.2889     0.0000 
   O  34    0.7432     0.7451     0.7418     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   S   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   O  11   -1.0000000000
  Fe  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
   S  20    0.0000000000
   O  21    0.0000000000
   O  22    0.0000000000
   O  23   -1.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   C  26    0.0000000000
   C  27    0.0000000000
   C  28    0.0000000000
   C  29    0.0000000000
   C  30    0.0000000000
   S  31    0.0000000000
   O  32    0.0000000000
   O  33    0.0000000000
   O  34   -1.0000000000


BOND ANGLES
   2    1    6  Car  Car  Car    120.161
   1    2    7  Car  Car   C3    119.991
   1    2    3  Car  Car  Car    119.867
   3    2    7  Car  Car   C3    120.142
   2    3    4  Car  Car  Car    120.117
   3    4    5  Car  Car  Car    119.702
   4    5    6  Car  Car  Car    119.915
   4    5    8  Car  Car  Sac    119.970
   6    5    8  Car  Car  Sac    120.115
   1    6    5  Car  Car  Car    120.240
   5    8   11  Car  Sac   O-    179.718
   9    8   11   O2  Sac   O-     60.187
  10    8   11   O2  Sac   O-     59.764
   5    8    9  Car  Sac   O2    120.095
   5    8   10  Car  Sac   O2    119.954
   9    8   10   O2  Sac   O2    119.951
  14   13   18  Car  Car  Car    120.161
  13   14   15  Car  Car  Car    119.867
  15   14   19  Car  Car   C3    120.142
  13   14   19  Car  Car   C3    119.991
  14   15   16  Car  Car  Car    120.117
  15   16   17  Car  Car  Car    119.702
  16   17   20  Car  Car  Sac    119.970
  18   17   20  Car  Car  Sac    120.115
  16   17   18  Car  Car  Car    119.915
  13   18   17  Car  Car  Car    120.240
  17   20   21  Car  Sac   O2    120.095
  17   20   22  Car  Sac   O2    119.954
  17   20   23  Car  Sac   O-    179.718
  21   20   22   O2  Sac   O2    119.951
  21   20   23   O2  Sac   O-     60.187
  22   20   23   O2  Sac   O-     59.764
  25   24   29  Car  Car  Car    120.161
  24   25   26  Car  Car  Car    119.867
  26   25   30  Car  Car   C3    120.142
  24   25   30  Car  Car   C3    119.991
  25   26   27  Car  Car  Car    120.117
  26   27   28  Car  Car  Car    119.702
  27   28   31  Car  Car  Sac    119.970
  29   28   31  Car  Car  Sac    120.115
  27   28   29  Car  Car  Car    119.915
  24   29   28  Car  Car  Car    120.240
  28   31   32  Car  Sac   O2    120.095
  28   31   33  Car  Sac   O2    119.954
  28   31   34  Car  Sac   O-    179.718
  32   31   33   O2  Sac   O2    119.951
  32   31   34   O2  Sac   O-     60.187
  33   31   34   O2  Sac   O-     59.764


TORSION ANGLES
   3    4    5    6      0.026
   3    4    5    8    179.974
   6    1    2    7    179.974
   6    1    2    3      0.026
   4    5    6    1      0.026
   8    5    6    1    179.974
  13   14   15   16      0.026
  19   14   15   16    179.974
  16   17   20   21      0.026
  16   17   20   22    179.974
  16   17   20   23    179.974
  18   17   20   21    179.974
  18   17   20   22      0.026
  18   17   20   23      0.026
  14   15   16   17      0.026
  15   16   17   20    179.974
  15   16   17   18      0.026
  18   13   14   15      0.026
  18   13   14   19    179.974
  20   17   18   13    179.974
  16   17   18   13      0.026
  17   18   13   14      0.026
   5    6    1    2      0.026
   1    2    3    4      0.026
   7    2    3    4    179.974
   4    5    8   11    179.974
   4    5    8    9      0.026
   4    5    8   10    179.974
   6    5    8   11      0.026
   6    5    8    9    179.974
   6    5    8   10      0.026
   2    3    4    5      0.026
  24   25   26   27      0.026
  30   25   26   27    179.974
  27   28   31   32      0.026
  27   28   31   33    179.974
  27   28   31   34    179.974
  29   28   31   32    179.974
  29   28   31   33      0.026
  29   28   31   34      0.026
  25   26   27   28      0.026
  26   27   28   31    179.974
  26   27   28   29      0.026
  29   24   25   26      0.026
  29   24   25   30    179.974
  31   28   29   24    179.974
  27   28   29   24      0.026
  28   29   24   25      0.026