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2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid ID: AN-19134
CAS:5625-37-6
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(O)CCN1CCN(CC1)CCS(=O)(=O)O	79723
FORMULA: C8H18N2O6S2
MASS: 302.3683
EXACT MASS: 302.0606283
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    7.2111     0.0000 
   O   3    1.0000     8.1853     0.0000 
   O   4    8.1853     1.0000     9.1651     0.0000 
   O   5    1.0000     7.5142     1.4142     8.4536     0.0000 
   O   6    1.0000     7.0382     1.4142     8.0334     2.0000     0.0000 
   O   7    7.5142     1.0000     8.4536     1.4142     7.9327     7.2111 
   O   8    7.0382     1.0000     8.0334     1.4142     7.2111     7.0051 
   N   9    4.5826     2.6457     5.5678     3.6055     4.8715     4.5020 
   N  10    2.6457     4.5826     3.6055     5.5678     3.1196     2.5036 
   C  11    3.4641     4.0000     4.3589     5.0000     4.0576     3.0880 
   C  12    4.3589     3.0000     5.2915     4.0000     4.8439     4.0664 
   C  13    4.0000     3.4641     5.0000     4.3589     4.1231     4.1231 
   C  14    3.0000     4.3589     4.0000     5.2915     3.1623     3.1623 
   C  15    1.7320     5.5678     2.6457     6.5574     2.3942     1.5060 
   C  16    5.5678     1.7320     6.5574     2.6457     5.8079     5.5016 
   C  17    1.0000     6.2450     2.0000     7.2111     1.4142     1.4142 
   C  18    6.2450     1.0000     7.2111     2.0000     6.5927     6.0445 
   H  19    3.1021     4.5875     3.9316     5.5866     3.8093     2.5952 
   H  20    3.8917     3.9399     4.7287     4.9303     4.5641     3.3853 
   H  21    4.5429     3.1671     5.4242     4.1528     5.1306     4.1174 
   H  22    4.9779     2.4267     5.9114     3.4240     5.4468     4.6788 
   H  23    4.5875     3.1022     5.5866     3.9317     4.6498     4.7402 
   H  24    3.9399     3.8917     4.9303     4.7287     3.9117     4.2124 
   H  25    3.1671     4.5429     4.1528     5.4242     3.1320     3.5003 
   H  26    2.4267     4.9779     3.4240     5.9114     2.5426     2.7043 
   H  27    6.1176     1.4156     7.1127     2.1997     6.3034     6.0924 
   H  28    5.3983     2.1829     6.3974     2.9967     5.5365     5.4435 
   H  29    1.4155     6.1177     2.1997     7.1127     2.2715     0.9207 
   H  30    2.1829     5.3983     2.9967     6.3974     2.9527     1.6769 
   H  31    5.7556     1.5967     6.7054     2.5913     6.1657     5.4990 
   H  32    6.5415     1.0812     7.4838     1.9884     6.9625     6.2535 
   H  33    1.5967     5.7557     2.5913     6.7054     1.7679     1.9934 
   H  34    1.0812     6.5415     1.9884     7.4838     0.9736     1.8413 
   H  35    8.6142     1.4158     9.5825     0.6200     8.9298     8.4063 
   H  36    1.4158     8.6142     0.6201     9.5825     1.3894     2.0195 

              O   7      O   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.0000     0.0000 
   N   9    3.1196     2.5036     0.0000 
   N  10    4.8715     4.5020     2.0000     0.0000 
   C  11    4.1231     4.1231     1.7320     1.0000     0.0000 
   C  12    3.1623     3.1623     1.0000     1.7320     1.0000     0.0000 
   C  13    4.0576     3.0880     1.0000     1.7320     2.0000     1.7320 
   C  14    4.8439     4.0664     1.7320     1.0000     1.7320     2.0000 
   C  15    5.8079     5.5016     3.0000     1.0000     1.7320     2.6457 
   C  16    2.3942     1.5060     1.0000     3.0000     2.6457     1.7320 
   C  17    6.5927     6.0445     3.6055     1.7320     2.6457     3.4641 
   C  18    1.4142     1.4142     1.7320     3.6055     3.0000     2.0000 
   H  19    4.6499     4.7402     2.3451     1.0812     0.6200     1.5967 
   H  20    3.9117     4.2124     2.0295     1.5968     0.6200     1.0812 
   H  21    3.1320     3.5003     1.5968     2.0295     1.0812     0.6200 
   H  22    2.5426     2.7042     1.0812     2.3451     1.5967     0.6200 
   H  23    3.8094     2.5952     1.0813     2.3451     2.5068     2.0295 
   H  24    4.5641     3.3853     1.5968     2.0295     2.5068     2.3451 
   H  25    5.1306     4.1174     2.0295     1.5968     2.3451     2.5068 
   H  26    5.4468     4.6788     2.3451     1.0813     2.0295     2.5068 
   H  27    2.2716     0.9207     1.5967     3.5889     3.2657     2.3451 
   H  28    2.9527     1.6769     1.0812     2.9561     2.8113     2.0295 
   H  29    6.3035     6.0924     3.5889     1.5967     2.1829     3.1512 
   H  30    5.5365     5.4435     2.9561     1.0812     1.4155     2.4059 
   H  31    1.7679     1.9934     1.4155     3.1102     2.4267     1.4332 
   H  32    0.9736     1.8413     2.1829     3.8982     3.1671     2.1944 
   H  33    6.1657     5.4990     3.1102     1.4156     2.4059     3.1022 
   H  34    6.9625     6.2535     3.8982     2.1829     3.1512     3.8917 
   H  35    1.3894     2.0194     4.0601     5.9770     5.3371     4.3433 
   H  36    8.9299     8.4063     5.9770     4.0601     4.8708     5.7745 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    2.6457     1.7320     0.0000 
   C  16    1.7320     2.6457     4.0000     0.0000 
   C  17    3.0000     2.0000     1.0000     4.5826     0.0000 
   C  18    2.6457     3.4641     4.5826     1.0000     5.2915     0.0000 
   H  19    2.5067     2.0294     1.4155     3.2657     2.4059     3.5889 
   H  20    2.5068     2.3451     2.1829     2.8113     3.1512     2.9561 
   H  21    2.3451     2.5068     2.8113     2.1829     3.7220     2.1944 
   H  22    2.0294     2.5067     3.2657     1.4155     4.0760     1.4332 
   H  23    0.6200     1.5967     3.2657     1.4156     3.5889     2.4059 
   H  24    0.6200     1.0812     2.8113     2.1829     2.9561     3.1512 
   H  25    1.0812     0.6200     2.1829     2.8113     2.1944     3.7220 
   H  26    1.5967     0.6200     1.4156     3.2657     1.4332     4.0761 
   H  27    2.1828     3.1512     4.5875     0.6200     5.1245     1.0813 
   H  28    1.4155     2.4059     3.9399     0.6200     4.3997     1.5968 
   H  29    3.2657     2.3451     0.6200     4.5875     1.0812     5.1245 
   H  30    2.8113     2.0295     0.6200     3.9399     1.5968     4.3997 
   H  31    2.4059     3.1021     4.0630     1.0812     4.8262     0.6200 
   H  32    3.1512     3.8917     4.8385     1.5968     5.6193     0.6200 
   H  33    2.4267     1.4332     1.0813     4.0630     0.6200     4.8263 
   H  34    3.1671     2.1944     1.5968     4.8385     0.6200     5.6193 
   H  35    4.8707     5.7744     6.9530     3.1407     7.6540     2.3716 
   H  36    5.3371     4.3433     3.1408     6.9530     2.3716     7.6540 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.5278     0.7846     0.0000 
   H  22    2.1652     1.5278     0.7971     0.0000 
   H  23    3.0556     2.9499     2.6463     2.1561     0.0000 
   H  24    2.9498     3.0556     2.9532     2.6462     0.7971     0.0000 
   H  25    2.6462     2.9532     3.0556     2.9498     1.5278     0.7846 
   H  26    2.1561     2.6463     2.9499     3.0556     2.1652     1.5278 
   H  27    3.8856     3.4208     2.7657     1.9785     1.7320     2.5291 
   H  28    3.4207     3.0945     2.5703     1.8727     0.9350     1.7320 
   H  29    1.7320     2.5292     3.2325     3.7661     3.8856     3.4207 
   H  30    0.9349     1.7320     2.4432     3.0114     3.4208     3.0945 
   H  31    3.0000     2.3438     1.5763     0.8348     2.3121     2.9752 
   H  32    3.7118     3.0000     2.2154     1.5763     2.9753     3.6918 
   H  33    2.3121     2.9753     3.4440     3.6944     3.0000     2.3438 
   H  34    2.9752     3.6918     4.2097     4.4882     3.7118     3.0000 
   H  35    5.9016     5.2028     4.4183     3.7415     4.4776     5.2733 
   H  36    4.4776     5.2733     5.9461     6.3936     5.9016     5.2028 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    3.2325     3.7661     0.0000 
   H  28    2.4432     3.0114     0.7971     0.0000 
   H  29    2.7656     1.9785     5.1826     4.5499     0.0000 
   H  30    2.5703     1.8728     4.5499     3.9767     0.7971     0.0000 
   H  31    3.4439     3.6944     1.4515     1.6888     4.5826     3.8383 
   H  32    4.2097     4.4883     1.6889     2.2064     5.3421     4.5826 
   H  33    1.5763     0.8348     4.5826     3.8383     1.4515     1.6889 
   H  34    2.2154     1.5763     5.3421     4.5826     1.6888     2.2064 
   H  35    5.9460     6.3936     2.7513     3.5450     7.4879     6.7490 
   H  36    4.4183     3.7415     7.4879     6.7490     2.7513     3.5451 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    4.3994     5.1964     0.0000 
   H  34    5.1964     5.9935     0.7971     0.0000 
   H  35    2.9108     2.2035     7.1703     7.9570     0.0000 
   H  36    7.1703     7.9570     2.9108     2.2035    10.0209     0.0000 




ATOMIC CHARGES
   S   1    0.0809587219
   S   2    0.0809587219
   O   3   -0.2539054573
   O   4   -0.2539054573
   O   5   -0.1473530018
   O   6   -0.1473530018
   O   7   -0.1473530018
   O   8   -0.1473530018
   N   9   -0.2982869259
   N  10   -0.2982869259
   C  11    0.0117673632
   C  12    0.0117673632
   C  13    0.0117673632
   C  14    0.0117673632
   C  15    0.0207738570
   C  16    0.0207738570
   C  17    0.1052850197
   C  18    0.1052850197
   H  19    0.0439044076
   H  20    0.0439044076
   H  21    0.0439044076
   H  22    0.0439044076
   H  23    0.0439044076
   H  24    0.0439044076
   H  25    0.0439044076
   H  26    0.0439044076
   H  27    0.0443186285
   H  28    0.0443186285
   H  29    0.0443186285
   H  30    0.0443186285
   H  31    0.0538119400
   H  32    0.0538119400
   H  33    0.0538119400
   H  34    0.0538119400
   H  35    0.2444672944
   H  36    0.2444672944


BOND ANGLES
   3    1    5   O3  So2   O2     90.000
   3    1    6   O3  So2   O2     90.000
   3    1   17   O3  So2   C3    179.974
   5    1    6   O2  So2   O2    179.974
   5    1   17   O2  So2   C3     90.000
   6    1   17   O2  So2   C3     90.000
   4    2    7   O3  So2   O2     90.000
   4    2    8   O3  So2   O2     90.000
   4    2   18   O3  So2   C3    179.974
   7    2    8   O2  So2   O2    179.974
   7    2   18   O2  So2   C3     90.000
   8    2   18   O2  So2   C3     90.000
   1    3   36  So2   O3   HO    119.997
   2    4   35  So2   O3   HO    120.002
  12    9   13   C3   N3   C3    119.999
  12    9   16   C3   N3   C3    120.001
  13    9   16   C3   N3   C3    120.001
  11   10   14   C3   N3   C3    119.999
  11   10   15   C3   N3   C3    120.001
  14   10   15   C3   N3   C3    120.001
  10   11   12   N3   C3   C3    120.001
  10   11   19   N3   C3   HC     79.995
  10   11   20   N3   C3   HC    160.002
  12   11   19   C3   C3   HC    160.004
  12   11   20   C3   C3   HC     79.997
  19   11   20   HC   C3   HC     80.007
   9   12   11   N3   C3   C3    120.001
   9   12   21   N3   C3   HC    160.002
   9   12   22   N3   C3   HC     79.995
  11   12   21   C3   C3   HC     79.997
  11   12   22   C3   C3   HC    160.004
  21   12   22   HC   C3   HC     80.007
   9   13   14   N3   C3   C3    120.001
   9   13   23   N3   C3   HC     80.004
   9   13   24   N3   C3   HC    160.002
  14   13   23   C3   C3   HC    159.996
  14   13   24   C3   C3   HC     79.997
  23   13   24   HC   C3   HC     79.999
  10   14   13   N3   C3   C3    120.001
  10   14   25   N3   C3   HC    160.002
  10   14   26   N3   C3   HC     80.004
  13   14   25   C3   C3   HC     79.997
  13   14   26   C3   C3   HC    159.996
  25   14   26   HC   C3   HC     79.999
  10   15   17   N3   C3   C3    120.001
  10   15   29   N3   C3   HC    160.004
  10   15   30   N3   C3   HC     79.997
  17   15   29   C3   C3   HC     79.995
  17   15   30   C3   C3   HC    160.002
  29   15   30   HC   C3   HC     80.007
   9   16   18   N3   C3   C3    120.001
   9   16   27   N3   C3   HC    159.996
   9   16   28   N3   C3   HC     79.997
  18   16   27   C3   C3   HC     80.004
  18   16   28   C3   C3   HC    160.002
  27   16   28   HC   C3   HC     79.999
   1   17   15  So2   C3   C3    120.001
   1   17   33  So2   C3   HC    159.996
   1   17   34  So2   C3   HC     79.997
  15   17   33   C3   C3   HC     80.004
  15   17   34   C3   C3   HC    160.002
  33   17   34   HC   C3   HC     79.999
   2   18   16  So2   C3   C3    120.001
   2   18   31  So2   C3   HC    160.004
   2   18   32  So2   C3   HC     79.997
  16   18   31   C3   C3   HC     79.995
  16   18   32   C3   C3   HC    160.002
  31   18   32   HC   C3   HC     80.007


TORSION ANGLES
   5    1    3   36      0.026
   6    1    3   36    179.974
  17    1    3   36    180.000
   3    1   17   15    180.000
   3    1   17   33    180.000
   3    1   17   34    180.000
   5    1   17   15    179.974
   5    1   17   33      0.026
   5    1   17   34      0.026
   6    1   17   15      0.026
   6    1   17   33    179.974
   6    1   17   34    179.974
   7    2    4   35      0.026
   8    2    4   35    179.974
  18    2    4   35    180.000
   4    2   18   16    180.000
   4    2   18   31    180.000
   4    2   18   32    180.000
   7    2   18   16    179.974
   7    2   18   31      0.026
   7    2   18   32      0.026
   8    2   18   16      0.026
   8    2   18   31    179.974
   8    2   18   32    179.974
  13    9   12   11      0.026
  13    9   12   21    179.974
  13    9   12   22    179.974
  16    9   12   11    179.974
  16    9   12   21      0.026
  16    9   12   22      0.026
  12    9   13   14      0.026
  12    9   13   23    179.974
  12    9   13   24    179.974
  16    9   13   14    179.974
  16    9   13   23      0.026
  16    9   13   24      0.026
  12    9   16   18      0.026
  12    9   16   27    179.974
  12    9   16   28    179.974
  13    9   16   18    179.974
  13    9   16   27      0.026
  13    9   16   28      0.026
  14   10   11   12      0.026
  14   10   11   19    179.974
  14   10   11   20    179.974
  15   10   11   12    179.974
  15   10   11   19      0.026
  15   10   11   20      0.026
  11   10   14   13      0.026
  11   10   14   25    179.974
  11   10   14   26    179.974
  15   10   14   13    179.974
  15   10   14   25      0.026
  15   10   14   26      0.026
  11   10   15   17    179.974
  11   10   15   29      0.026
  11   10   15   30      0.026
  14   10   15   17      0.026
  14   10   15   29    179.974
  14   10   15   30    179.974
  10   11   12    9      0.026
  10   11   12   21    179.974
  10   11   12   22    179.974
  19   11   12    9    179.974
  19   11   12   21      0.026
  19   11   12   22      0.026
  20   11   12    9    179.974
  20   11   12   21      0.026
  20   11   12   22      0.026
   9   13   14   10      0.026
   9   13   14   25    179.974
   9   13   14   26    179.974
  23   13   14   10    179.974
  23   13   14   25      0.026
  23   13   14   26      0.026
  24   13   14   10    179.974
  24   13   14   25      0.026
  24   13   14   26      0.026
  10   15   17    1    179.974
  10   15   17   33      0.026
  10   15   17   34      0.026
  29   15   17    1      0.026
  29   15   17   33    179.974
  29   15   17   34    179.974
  30   15   17    1      0.026
  30   15   17   33    179.974
  30   15   17   34    179.974
   9   16   18    2    179.974
   9   16   18   31      0.026
   9   16   18   32      0.026
  27   16   18    2      0.026
  27   16   18   31    179.974
  27   16   18   32    179.974
  28   16   18    2      0.026
  28   16   18   31    179.974
  28   16   18   32    179.974