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disodium (2E)-3-oxo-2-(3-oxo-5-sulfo-indolin-2-ylidene)indoline-5-sulfonic acid
disodium (2E)-3-oxo-2-(3-oxo-5-sulfo-indolin-2-ylidene)indoline-5-sulfonic acid ID: AN-20543
CAS:860-22-0
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(O)c1cc2c(N/C(=C\3/Nc4c(C3=O)cc(S(=O)(=O)O)cc4)/C2=O)cc1.[Na+].[Na+]	5282429
FORMULA: C16H10N2Na2O8S2++
MASS: 468.3687
EXACT MASS: 467.9673959
TOTAL CHARGE: 2
INTERATOMIC DISTANCES

              S   1      S   2     Na   3     Na   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    9.4694     0.0000 
  Na   3    6.8877     5.2312     0.0000 
  Na   4    8.8289     6.9202     2.4962     0.0000 
   O   5    6.0631     3.9282     2.1717     4.6335     0.0000 
   O   6    3.9283     6.0630     5.7105     8.1786     3.8358     0.0000 
   O   7    1.0000    10.4260     7.8582     9.7343     7.0619     4.7279 
   O   8   10.4261     1.0001     5.7521     7.1494     4.7279     7.0619 
   O   9    1.0000     9.8215     6.7003     8.4309     6.1960     4.6470 
   O  10    1.0000     9.2129     7.2101     9.3176     6.0937     3.3568 
   O  11    9.8215     1.0000     6.1402     7.9089     4.6469     6.1958 
   O  12    9.2129     1.0000     4.3622     5.9354     3.3567     6.0935 
   N  13    5.7148     3.9773     4.7416     7.2123     2.5788     2.0857 
   N  14    3.9774     5.7148     3.3362     5.7122     2.0858     2.5788 
   C  15    5.2245     4.2473     3.8711     6.3641     1.7764     2.1682 
   C  16    4.2473     5.2245     3.9351     6.4032     2.1683     1.7763 
   C  17    6.8247     2.6457     3.8051     6.1237     1.7764     3.5974 
   C  18    2.6458     6.8246     4.9226     7.2281     3.5975     1.7763 
   C  19    3.0000     6.6764     4.0627     6.2870     3.0711     2.5818 
   C  20    6.6765     2.9999     4.7122     7.0864     2.5819     3.0710 
   C  21    5.9899     3.5497     3.1699     5.6166     1.0000     3.1623 
   C  22    3.5497     5.9898     4.8544     7.2869     3.1624     1.0000 
   C  23    1.7321     7.7850     5.7916     8.0032     4.5882     2.2532 
   C  24    7.7851     1.7320     3.8986     5.9769     2.2533     4.5882 
   C  25    2.6458     7.5237     4.2533     6.2141     3.7457     3.4782 
   C  26    7.5238     2.6457     5.5363     7.8205     3.4783     3.7457 
   C  27    1.0000     8.5228     5.9269     7.9462     5.0648     3.2419 
   C  28    8.5228     1.0000     4.8626     6.8312     3.2418     5.0646 
   C  29    1.7320     8.4047     5.2348     7.1009     4.7054     3.7443 
   C  30    8.4047     1.7320     5.6010     7.7061     3.7443     4.7053 
   H  31    5.5329     4.4380     5.2960     7.7797     3.1515     1.7027 
   H  32    4.4380     5.5330     2.7197     5.0944     1.7028     3.1515 
   H  33    7.9669     1.8396     3.4689     5.4279     2.1272     4.9852 
   H  34    1.8397     7.9668     6.3212     8.5768     4.9853     2.1272 
   H  35    7.5493     3.1407     6.0882     8.4065     3.9874     3.6713 
   H  36    3.1408     7.5492     3.8633     5.6881     3.6713     3.9873 
   H  37    8.9288     1.8397     6.1833     8.2337     4.3604     5.1591 
   H  38    1.8397     8.9287     5.4781     7.1751     5.1591     4.3603 
   H  39   10.8815     1.4158     6.3692     7.7552     5.2882     7.4139 
   H  40    1.4157    10.8814     8.0609     9.8201     7.4139     5.2882 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8   11.3901     0.0000 
   O   9    1.4142    10.7468     0.0000 
   O  10    1.4142    10.1937     2.0000     0.0000 
   O  11   10.7467     1.4142    10.2593     9.4694     0.0000 
   O  12   10.1936     1.4143     9.4694     9.0601     2.0000     0.0000 
   N  13    6.6141     4.9763     6.2476     5.3185     4.1518     4.0497 
   N  14    4.9762     6.6142     4.1518     4.0498     6.2476     5.3184 
   C  15    6.1787     5.2144     5.6295     4.9899     4.6298     4.0797 
   C  16    5.2143     6.1788     4.6298     4.0797     5.6295     4.9899 
   C  17    7.7851     3.6055     7.1858     6.5967     3.1195     2.5035 
   C  18    3.6055     7.7851     3.1196     2.5036     7.1857     6.5966 
   C  19    4.0000     7.5900     3.1623     3.1623     7.1671     6.3074 
   C  20    7.5900     4.0000     7.1672     6.3075     3.1622     3.1622 
   C  21    6.9696     4.4649     6.2820     5.8560     4.0996     3.2240 
   C  22    4.4648     6.9697     4.0995     3.2240     6.2820     5.8560 
   C  23    2.6458     8.7544     2.3942     1.5060     8.1034     7.5859 
   C  24    8.7544     2.6458     8.1035     7.5860     2.3941     1.5059 
   C  25    3.6056     8.4047     2.5036     3.1196     8.0703     7.0769 
   C  26    8.4047     3.6056     8.0704     7.0770     2.5036     3.1196 
   C  27    2.0000     9.4695     1.4142     1.4142     8.9124     8.2369 
   C  28    9.4694     2.0000     8.9124     8.2369     1.4142     1.4142 
   C  29    2.6457     9.3098     1.5060     2.3941     8.8973     8.0072 
   C  30    9.3097     2.6458     8.8973     8.0072     1.5060     2.3941 
   H  31    6.3858     5.4372     6.1494     5.0410     4.5040     4.5940 
   H  32    5.4371     6.3859     4.5040     4.5941     6.1494     5.0410 
   H  33    8.9512     2.6009     8.2133     7.8413     2.6814     1.2563 
   H  34    2.6009     8.9512     2.6815     1.2564     8.2132     7.8412 
   H  35    8.3907     4.0601     8.1602     7.0281     2.8387     3.6973 
   H  36    4.0601     8.3907     2.8388     3.6973     8.1601     7.0280 
   H  37    9.8171     2.6008     9.4510     8.4927     1.2563     2.6815 
   H  38    2.6008     9.8171     1.2564     2.6815     9.4509     8.4926 
   H  39   11.8346     0.6200    11.2371    10.6085     1.3894     2.0195 
   H  40    0.6200    11.8346     1.3894     2.0194    11.2370    10.6084 

              N  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    2.6995     0.0000 
   C  15    0.9940     1.7764     0.0000 
   C  16    1.7763     0.9941     1.0000     0.0000 
   C  17    1.6117     3.1284     1.6095     2.5788     0.0000 
   C  18    3.1283     1.6118     2.5787     1.6094     4.1810     0.0000 
   C  19    3.3757     0.9941     2.5787     1.6094     4.0597     1.0000 
   C  20    0.9941     3.3759     1.6095     2.5788     1.0000     4.0597 
   C  21    1.6095     2.1672     0.9941     1.7764     0.9942     3.3758 
   C  22    2.1672     1.6095     1.7763     0.9940     3.3758     0.9941 
   C  23    3.9842     2.5576     3.5400     2.5961     5.1490     1.0000 
   C  24    2.5576     3.9843     2.5962     3.5401     1.0000     5.1490 
   C  25    4.3695     1.8227     3.5400     2.5961     4.9510     1.7320 
   C  26    1.8228     4.3696     2.5962     3.5401     1.7320     4.9510 
   C  27    4.8551     2.9792     4.2911     3.3000     5.8775     1.7321 
   C  28    2.9792     4.8551     3.3000     4.2911     1.7320     5.8774 
   C  29    5.0181     2.6956     4.2911     3.3000     5.7918     2.0000 
   C  30    2.6956     5.0181     3.3000     4.2911     2.0000     5.7917 
   H  31    0.6200     2.9553     1.4478     1.9693     2.2101     3.0546 
   H  32    2.9553     0.6200     1.9694     1.4479     3.0547     2.2101 
   H  33    3.0271     4.0621     2.8922     3.7625     1.4158     5.3625 
   H  34    4.0621     3.0272     3.7624     2.8921     5.3625     1.4158 
   H  35    1.9872     4.6601     2.8922     3.7625     2.2901     5.0514 
   H  36    4.6599     1.9871     3.7624     2.8921     5.0514     2.2901 
   H  37    3.2153     5.6195     3.8843     4.8668     2.6200     6.3363 
   H  38    5.6194     3.2152     4.8667     3.8842     6.3363     2.6200 
   H  39    5.3343     7.1249     5.6575     6.6384     4.0601     8.2360 
   H  40    7.1248     5.3342     6.6383     5.6574     8.2360     4.0601 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.1810     0.0000 
   C  21    3.1283     1.6118     0.0000 
   C  22    1.6117     3.1284     2.6995     0.0000 
   C  23    1.7320     4.9510     4.3695     1.8227     0.0000 
   C  24    4.9510     1.7320     1.8228     4.3696     6.1273     0.0000 
   C  25    1.0000     5.1490     3.9842     2.5575     2.0000     5.7917 
   C  26    5.1490     1.0000     2.5577     3.9843     5.7917     2.0000 
   C  27    2.0000     5.7918     5.0181     2.6956     1.0001     6.8247 
   C  28    5.7917     2.0000     2.6956     5.0181     6.8246     1.0000 
   C  29    1.7321     5.8775     4.8551     2.9792     1.7321     6.6765 
   C  30    5.8774     1.7320     2.9792     4.8551     6.6764     1.7320 
   H  31    3.4811     1.4479     2.2072     2.0607     3.8072     3.1226 
   H  32    1.4479     3.4813     2.0607     2.2072     3.1226     3.8074 
   H  33    5.0514     2.2901     1.9872     4.6600     6.3567     0.6200 
   H  34    2.2901     5.0514     4.6600     1.9872     0.6200     6.3567 
   H  35    5.3625     1.4158     3.0272     4.0622     5.8248     2.6200 
   H  36    1.4158     5.3625     4.0620     3.0271     2.6200     5.8248 
   H  37    6.4629     2.2901     3.5980     5.3825     7.1972     2.2901 
   H  38    2.2901     6.4629     5.3824     3.5979     2.2901     7.1972 
   H  39    8.0902     4.3433     4.9623     7.3888     9.1914     3.1408 
   H  40    4.3433     8.0902     7.3888     4.9622     3.1408     9.1914 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.1273     0.0000 
   C  27    1.7321     6.6765     0.0000 
   C  28    6.6764     1.7320     7.5900     0.0000 
   C  29    1.0001     6.8247     1.0000     7.5238     0.0000 
   C  30    6.8246     1.0000     7.5238     1.0000     7.5900     0.0000 
   H  31    4.4801     2.0432     4.7380     3.4394     5.0236     3.0069 
   H  32    2.0432     4.4802     3.4394     4.7380     3.0069     5.0237 
   H  33    5.8248     2.6200     6.9872     1.4158     6.7513     2.2901 
   H  34    2.6200     5.8248     1.4158     6.9871     2.2901     6.7512 
   H  35    6.3567     0.6200     6.7513     2.2901     6.9872     1.4158 
   H  36    0.6200     6.3567     2.2901     6.7512     1.4158     6.9871 
   H  37    7.4189     1.4158     8.0668     1.4158     8.1666     0.6201 
   H  38    1.4158     7.4189     1.4158     8.0667     0.6200     8.1665 
   H  39    8.9287     3.8242     9.9376     2.3716     9.8171     2.8292 
   H  40    3.8242     8.9287     2.3715     9.9375     2.8291     9.8170 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.3089     0.0000 
   H  33    3.6199     3.7936     0.0000 
   H  34    3.7935     3.6199     6.6364     0.0000 
   H  35    2.0176     4.8400     3.2400     5.7917     0.0000 
   H  36    4.8398     2.0175     5.7917     3.2400     6.6364     0.0000 
   H  37    3.4576     5.6385     2.8059     7.2402     1.6200     7.5940 
   H  38    5.6384     3.4575     7.2402     2.8059     7.5940     1.6200 
   H  39    5.7529     6.9249     3.1644     9.3585     4.2100     8.9371 
   H  40    6.9248     5.7528     9.3585     3.1644     8.9371     4.2100 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    8.7490     0.0000 
   H  39    2.6457    10.3367     0.0000 
   H  40   10.3367     2.6457    12.2943     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   S   2    0.0000000000
  Na   3    0.0000000000
  Na   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   O   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000
   O  12    0.0000000000
   N  13    0.0000000000
   N  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
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   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
   H  31    0.0000000000
   H  32    0.0000000000
   H  33    0.0000000000
   H  34    0.0000000000
   H  35    0.0000000000
   H  36    0.0000000000
   H  37    0.0000000000
   H  38    0.0000000000
   H  39    0.0000000000
   H  40    0.0000000000


BOND ANGLES
   7    1    9   O3  So2   O2     90.000
   7    1   10   O3  So2   O2     90.000
   7    1   27   O3  So2  Car    179.974
   9    1   10   O2  So2   O2    179.974
   9    1   27   O2  So2  Car     90.000
  10    1   27   O2  So2  Car     90.000
   8    2   11   O3  So2   O2     89.997
   8    2   12   O3  So2   O2     90.003
   8    2   28   O3  So2  Car    179.974
  11    2   12   O2  So2   O2    179.974
  11    2   28   O2  So2  Car     90.000
  12    2   28   O2  So2  Car     90.000
   1    7   40  So2   O3   HO    119.998
   2    8   39  So2   O3   HO    120.000
  15   13   20   C2  Npl  Car    108.103
  15   13   31   C2  Npl   HC    125.950
  20   13   31  Car  Npl   HC    125.947
  16   14   19   C2  Npl  Car    108.092
  16   14   32   C2  Npl   HC    125.953
  19   14   32  Car  Npl   HC    125.954
  13   15   16  Npl   C2   C2    125.951
  13   15   21  Npl   C2   C2    108.101
  16   15   21   C2   C2   C2    125.948
  14   16   15  Npl   C2   C2    125.948
  14   16   22  Npl   C2   C2    108.101
  15   16   22   C2   C2   C2    125.951
  20   17   21  Car  Car   C2    107.854
  20   17   24  Car  Car  Car    120.001
  21   17   24   C2  Car  Car    132.146
  19   18   22  Car  Car   C2    107.850
  19   18   23  Car  Car  Car    120.001
  22   18   23   C2  Car  Car    132.149
  14   19   18  Npl  Car  Car    107.855
  14   19   25  Npl  Car  Car    132.144
  18   19   25  Car  Car  Car    120.001
  13   20   17  Npl  Car  Car    107.848
  13   20   26  Npl  Car  Car    132.151
  17   20   26  Car  Car  Car    120.001
   5   21   15   O2   C2   C2    125.956
   5   21   17   O2   C2  Car    125.950
  15   21   17   C2   C2  Car    108.094
   6   22   16   O2   C2   C2    125.947
   6   22   18   O2   C2  Car    125.951
  16   22   18   C2   C2  Car    108.101
  18   23   27  Car  Car  Car    120.001
  18   23   34  Car  Car   HC    120.001
  27   23   34  Car  Car   HC    119.998
  17   24   28  Car  Car  Car    119.999
  17   24   33  Car  Car   HC    120.001
  28   24   33  Car  Car   HC    120.001
  19   25   29  Car  Car  Car    120.001
  19   25   36  Car  Car   HC    120.001
  29   25   36  Car  Car   HC    119.998
  20   26   30  Car  Car  Car    119.999
  20   26   35  Car  Car   HC    120.001
  30   26   35  Car  Car   HC    120.001
   1   27   23  So2  Car  Car    120.001
   1   27   29  So2  Car  Car    120.001
  23   27   29  Car  Car  Car    119.998
   2   28   24  So2  Car  Car    119.999
   2   28   30  So2  Car  Car    120.001
  24   28   30  Car  Car  Car    120.001
  25   29   27  Car  Car  Car    119.998
  25   29   38  Car  Car   HC    120.000
  27   29   38  Car  Car   HC    120.002
  26   30   28  Car  Car  Car    120.001
  26   30   37  Car  Car   HC    120.002
  28   30   37  Car  Car   HC    119.997


TORSION ANGLES
   9    1    7   40      0.026
  10    1    7   40    179.974
  27    1    7   40      0.026
   7    1   27   23    179.974
   7    1   27   29      0.026
   9    1   27   23    179.974
   9    1   27   29      0.026
  10    1   27   23      0.026
  10    1   27   29    179.974
  11    2    8   39      0.026
  12    2    8   39    179.974
  28    2    8   39      0.026
   8    2   28   24    179.974
   8    2   28   30      0.026
  11    2   28   24    179.974
  11    2   28   30      0.026
  12    2   28   24      0.026
  12    2   28   30    179.974
  20   13   15   16    179.974
  20   13   15   21      0.026
  31   13   15   16      0.026
  31   13   15   21    179.974
  15   13   20   17      0.026
  15   13   20   26    179.974
  31   13   20   17    179.974
  31   13   20   26      0.026
  19   14   16   15    179.974
  19   14   16   22      0.026
  32   14   16   15      0.026
  32   14   16   22    179.974
  16   14   19   18      0.026
  16   14   19   25    179.974
  32   14   19   18    179.974
  32   14   19   25      0.026
  13   15   16   14    179.974
  13   15   16   22      0.026
  21   15   16   14      0.026
  21   15   16   22    179.974
  13   15   21    5    179.974
  13   15   21   17      0.026
  16   15   21    5      0.026
  16   15   21   17    179.974
  14   16   22    6    179.974
  14   16   22   18      0.026
  15   16   22    6      0.026
  15   16   22   18    179.974
  21   17   20   13      0.026
  21   17   20   26    179.974
  24   17   20   13    179.974
  24   17   20   26      0.026
  20   17   21    5    179.974
  20   17   21   15      0.026
  24   17   21    5      0.026
  24   17   21   15    179.974
  20   17   24   28      0.026
  20   17   24   33    179.974
  21   17   24   28    179.974
  21   17   24   33      0.026
  22   18   19   14      0.026
  22   18   19   25    179.974
  23   18   19   14    179.974
  23   18   19   25      0.026
  19   18   22    6    179.974
  19   18   22   16      0.026
  23   18   22    6      0.026
  23   18   22   16    179.974
  19   18   23   27      0.026
  19   18   23   34    179.974
  22   18   23   27    179.974
  22   18   23   34      0.026
  14   19   25   29    179.974
  14   19   25   36      0.026
  18   19   25   29      0.026
  18   19   25   36    179.974
  13   20   26   30    179.974
  13   20   26   35      0.026
  17   20   26   30      0.026
  17   20   26   35    179.974
  18   23   27    1    179.974
  18   23   27   29      0.026
  34   23   27    1      0.026
  34   23   27   29    179.974
  17   24   28    2    179.974
  17   24   28   30      0.026
  33   24   28    2      0.026
  33   24   28   30    179.974
  19   25   29   27      0.026
  19   25   29   38    179.974
  36   25   29   27    179.974
  36   25   29   38      0.026
  20   26   30   28      0.026
  20   26   30   37    179.974
  35   26   30   28    179.974
  35   26   30   37      0.026
   1   27   29   25    179.974
   1   27   29   38      0.026
  23   27   29   25      0.026
  23   27   29   38    179.974
   2   28   30   26    179.974
   2   28   30   37      0.026
  24   28   30   26      0.026
  24   28   30   37    179.974