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tert-butyl 4-chlorosulfonylpiperidine-1-carboxylate
tert-butyl 4-chlorosulfonylpiperidine-1-carboxylate ID: AN-27384
CAS:782501-25-1
Supplier:AN PharmaTech Co Ltd

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SMILES:ClS(=O)(=O)C1CCN(CC1)C(=O)OC(C)(C)C	45789737
FORMULA: C10H18ClNO4S
MASS: 283.7722
EXACT MASS: 283.0645067
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    1.0000     0.0000 
   O   3    5.5678     4.5826     0.0000 
   O   4    1.4142     1.0000     4.8715     0.0000 
   O   5    1.4142     1.0000     4.5020     2.0000     0.0000 
   O   6    5.5678     4.5826     1.7320     4.5020     4.8715     0.0000 
   N   7    4.0000     3.0000     1.7320     3.1623     3.1623     1.7320 
   C   8    2.0000     1.0000     3.6055     1.4142     1.4142     3.6055 
   C   9    2.6457     1.7320     3.0000     2.3942     1.5060     3.4641 
   C  10    2.6457     1.7320     3.4641     1.5060     2.3942     3.0000 
   C  11    3.6055     2.6457     2.0000     3.1196     2.5036     2.6457 
   C  12    3.6055     2.6457     2.6457     2.5036     3.1196     2.0000 
   C  13    5.0000     4.0000     1.0000     4.1231     4.1231     1.0000 
   C  14    6.5574     5.5678     1.0000     5.8079     5.5016     2.0000 
   C  15    7.5498     6.5574     2.0000     6.7625     6.5014     2.6457 
   C  16    6.7625     5.8079     1.4142     6.2019     5.5678     2.9093 
   C  17    6.5014     5.5016     1.4142     5.5678     5.6157     1.2393 
   H  18    1.7733     0.8743     4.0601     0.8309     1.6848     3.8242 
   H  19    2.9967     2.1829     3.7220     1.6769     2.9527     2.9561 
   H  20    2.1997     1.4156     4.0761     0.9207     2.2716     3.5889 
   H  21    2.1997     1.4155     3.5889     2.2715     0.9207     4.0760 
   H  22    2.9967     2.1829     2.9561     2.9527     1.6769     3.7220 
   H  23    4.2225     3.2657     2.4059     3.0836     3.7177     1.4332 
   H  24    3.6997     2.8113     3.1512     2.4393     3.4433     2.1944 
   H  25    3.6997     2.8113     2.1944     3.4433     2.4393     3.1512 
   H  26    4.2225     3.2657     1.4332     3.7176     3.0836     2.4059 
   H  27    7.6458     6.6677     2.0939     6.9592     6.5181     3.0874 
   H  28    8.1660     7.1725     2.6200     7.3605     7.1213     3.1407 
   H  29    7.5040     6.5047     2.0939     6.6183     6.5436     2.2883 
   H  30    6.1690     5.2246     1.0698     5.6594     4.9562     2.7583 
   H  31    6.9592     6.0357     1.9038     6.5117     5.6972     3.4980 
   H  32    7.3605     6.3982     1.9038     6.7578     6.1810     3.1762 
   H  33    7.1213     6.1215     1.9038     6.1810     6.2242     1.7777 
   H  34    6.5436     5.5514     1.9038     5.5055     5.7729     1.0063 
   H  35    5.8815     4.8818     1.0698     4.9562     5.0100     0.8248 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    1.7320     1.0000     1.7320     0.0000 
   C  11    1.0000     1.7320     1.0000     2.0000     0.0000 
   C  12    1.0000     1.7320     2.0000     1.0000     1.7320     0.0000 
   C  13    1.0000     3.0000     2.6457     2.6457     1.7320     1.7320 
   C  14    2.6457     4.5826     4.0000     4.3589     3.0000     3.4641 
   C  15    3.6055     5.5678     5.0000     5.2915     4.0000     4.3589 
   C  16    3.1196     4.8715     4.1231     4.8439     3.1623     4.0576 
   C  17    2.5036     4.5020     4.1231     4.0664     3.1623     3.0880 
   H  18    2.3716     0.6201     1.6200     0.8743     2.2901     1.8397 
   H  19    2.0295     1.5968     2.3451     0.6200     2.5068     1.0812 
   H  20    2.3451     1.0813     2.0295     0.6200     2.5068     1.5967 
   H  21    2.3451     1.0812     0.6200     2.0294     1.5967     2.5067 
   H  22    2.0295     1.5968     0.6200     2.3451     1.0812     2.5068 
   H  23    1.0813     2.3451     2.5068     1.5967     2.0295     0.6200 
   H  24    1.5968     2.0295     2.5068     1.0812     2.3451     0.6200 
   H  25    1.5968     2.0295     1.0812     2.5068     0.6200     2.3451 
   H  26    1.0812     2.3451     1.5967     2.5067     0.6200     2.0294 
   H  27    3.8024     5.6972     5.0383     5.5256     4.0478     4.6402 
   H  28    4.2100     6.1810     5.6200     5.8808     4.6200     4.9340 
   H  29    3.5086     5.5055     5.0383     5.1222     4.0478     4.1517 
   H  30    2.6488     4.3054     3.5248     4.3461     2.5815     3.6233 
   H  31    3.5256     5.1410     4.3156     5.2188     3.4095     4.4984 
   H  32    3.6354     5.4494     4.7270     5.3673     3.7556     4.5352 
   H  33    3.1229     5.1218     4.7270     4.6776     3.7556     3.6933 
   H  34    2.6112     4.5627     4.3156     4.0016     3.4095     3.0021 
   H  35    1.8848     3.8823     3.5248     3.4584     2.5815     2.4900 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    2.6457     1.0000     0.0000 
   C  16    2.3942     1.0000     1.4142     0.0000 
   C  17    1.5060     1.0000     1.4142     2.0000     0.0000 
   H  18    3.3533     5.0104     5.9770     5.3768     4.8269     0.0000 
   H  19    2.8113     4.5429     5.4242     5.1306     4.1174     1.3134 
   H  20    3.2657     4.9779     5.9114     5.4468     4.6788     0.5869 
   H  21    3.2657     4.5875     5.5866     4.6499     4.7402     1.6309 
   H  22    2.8113     3.9399     4.9303     3.9117     4.2124     2.2129 
   H  23    1.4156     3.1022     3.9317     3.8094     2.5952     2.4530 
   H  24    2.1829     3.8917     4.7287     4.5641     3.3853     1.9444 
   H  25    2.1829     3.1671     4.1528     3.1320     3.5003     2.6367 
   H  26    1.4155     2.4267     3.4240     2.5426     2.7042     2.8867 
   H  27    2.9083     1.1766     0.6200     1.0698     1.9038     6.1521 
   H  28    3.2380     1.6200     0.6200     1.9038     1.9038     6.5813 
   H  29    2.5121     1.1766     0.6200     1.9038     1.0698     5.8625 
   H  30    2.0631     1.1766     1.9038     0.6200     2.0939     4.8302 
   H  31    2.9035     1.6200     1.9038     0.6200     2.6200     5.6811 
   H  32    2.8242     1.1766     1.0698     0.6200     2.0939     5.9380 
   H  33    2.1242     1.1766     1.0698     2.0939     0.6200     5.4449 
   H  34    1.6788     1.6200     1.9038     2.6200     0.6200     4.8149 
   H  35    0.8901     1.1766     1.9038     2.0939     0.6200     4.2093 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    2.6462     2.1561     0.0000 
   H  22    2.9532     2.6463     0.7971     0.0000 
   H  23    1.5278     2.1652     3.0556     2.9499     0.0000 
   H  24    0.7846     1.5278     2.9498     3.0556     0.7971     0.0000 
   H  25    3.0556     2.9499     1.5278     0.7846     2.6463     2.9532 
   H  26    2.9498     3.0556     2.1652     1.5278     2.1561     2.6462 
   H  27    5.7194     6.1433     5.5975     4.8923     4.2724     5.0646 
   H  28    5.9894     6.5001     6.2062     5.5460     4.4811     5.2763 
   H  29    5.1867     5.7375     5.6443     5.0447     3.6650     4.4543 
   H  30    4.6777     4.9366     4.0402     3.2954     3.4494     4.1667 
   H  31    5.5545     5.8054     4.7940     4.0211     4.3066     5.0359 
   H  32    5.6155     5.9779     5.2619     4.5291     4.2301     5.0069 
   H  33    4.7078     5.2876     5.3419     4.7911     3.1807     3.9621 
   H  34    3.9588     4.5940     4.9352     4.4862     2.4390     3.1906 
   H  35    3.5370     4.0735     4.1438     3.6472     2.0303     2.8269 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    4.1077     3.4417     0.0000 
   H  28    4.7670     4.0430     0.8768     0.0000 
   H  29    4.2881     3.5172     1.2400     0.8768     0.0000 
   H  30    2.5180     1.9625     1.6640     2.4531     2.2910     0.0000 
   H  31    3.2675     2.7976     1.4142     2.2910     2.4531     0.8768 
   H  32    3.7480     3.1380     0.5374     1.4142     1.6640     1.2400 
   H  33    4.0608     3.2703     1.6640     1.4142     0.5374     2.3532 
   H  34    3.8254     3.0332     2.4531     2.2910     1.4142     2.6924 
   H  35    2.9636     2.1679     2.2910     2.4531     1.6640     2.0000 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    2.6924     2.0000     0.0000 
   H  34    3.2400     2.6924     0.8768     0.0000 
   H  35    2.6924     2.3532     1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1    0.0548582818
   S   2    0.0538372622
   O   3   -0.4445314426
   O   4   -0.1578299290
   O   5   -0.1578299290
   O   6   -0.2262375487
   N   7   -0.2673034408
   C   8    0.0960960344
   C   9   -0.0133217823
   C  10   -0.0133217823
   C  11    0.0195784409
   C  12    0.0195784409
   C  13    0.4033625107
   C  14    0.1067898903
   C  15   -0.0253133083
   C  16   -0.0253133083
   C  17   -0.0253133083
   H  18    0.0551248344
   H  19    0.0299178479
   H  20    0.0299178479
   H  21    0.0299178479
   H  22    0.0299178479
   H  23    0.0466035257
   H  24    0.0466035257
   H  25    0.0466035257
   H  26    0.0466035257
   H  27    0.0267782877
   H  28    0.0267782877
   H  29    0.0267782877
   H  30    0.0267782877
   H  31    0.0267782877
   H  32    0.0267782877
   H  33    0.0267782877
   H  34    0.0267782877
   H  35    0.0267782877


BOND ANGLES
   1    2    4   Cl  So2   O2     90.000
   1    2    5   Cl  So2   O2     90.000
   1    2    8   Cl  So2   C3    179.974
   4    2    5   O2  So2   O2    179.974
   4    2    8   O2  So2   C3     90.000
   5    2    8   O2  So2   C3     90.000
  13    3   14   C2   O3   C3    120.001
  11    7   12   C3  Nam   C3    119.999
  11    7   13   C3  Nam   C2    120.001
  12    7   13   C3  Nam   C2    120.001
   2    8    9  So2   C3   C3    120.001
   2    8   10  So2   C3   C3    120.001
   2    8   18  So2   C3   HC     60.003
   9    8   10   C3   C3   C3    119.999
   9    8   18   C3   C3   HC    179.974
  10    8   18   C3   C3   HC     59.998
   8    9   11   C3   C3   C3    120.001
   8    9   21   C3   C3   HC     79.995
   8    9   22   C3   C3   HC    160.002
  11    9   21   C3   C3   HC    160.004
  11    9   22   C3   C3   HC     79.997
  21    9   22   HC   C3   HC     80.007
   8   10   12   C3   C3   C3    120.001
   8   10   19   C3   C3   HC    160.002
   8   10   20   C3   C3   HC     80.004
  12   10   19   C3   C3   HC     79.997
  12   10   20   C3   C3   HC    159.996
  19   10   20   HC   C3   HC     79.999
   7   11    9  Nam   C3   C3    120.001
   7   11   25  Nam   C3   HC    160.002
   7   11   26  Nam   C3   HC     79.995
   9   11   25   C3   C3   HC     79.997
   9   11   26   C3   C3   HC    160.004
  25   11   26   HC   C3   HC     80.007
   7   12   10  Nam   C3   C3    120.001
   7   12   23  Nam   C3   HC     80.004
   7   12   24  Nam   C3   HC    160.002
  10   12   23   C3   C3   HC    159.996
  10   12   24   C3   C3   HC     79.997
  23   12   24   HC   C3   HC     79.999
   3   13    6   O3   C2   O2    119.999
   3   13    7   O3   C2  Nam    120.001
   6   13    7   O2   C2  Nam    120.001
   3   14   15   O3   C3   C3    179.974
   3   14   16   O3   C3   C3     90.000
   3   14   17   O3   C3   C3     90.000
  15   14   16   C3   C3   C3     90.000
  15   14   17   C3   C3   C3     90.000
  16   14   17   C3   C3   C3    179.974
  14   15   27   C3   C3   HC     90.000
  14   15   28   C3   C3   HC    179.974
  14   15   29   C3   C3   HC     90.000
  27   15   28   HC   C3   HC     90.000
  27   15   29   HC   C3   HC    179.974
  28   15   29   HC   C3   HC     90.000
  14   16   30   C3   C3   HC     90.000
  14   16   31   C3   C3   HC    179.974
  14   16   32   C3   C3   HC     90.000
  30   16   31   HC   C3   HC     90.000
  30   16   32   HC   C3   HC    179.974
  31   16   32   HC   C3   HC     90.000
  14   17   33   C3   C3   HC     90.000
  14   17   34   C3   C3   HC    179.974
  14   17   35   C3   C3   HC     90.000
  33   17   34   HC   C3   HC     90.000
  33   17   35   HC   C3   HC    179.974
  34   17   35   HC   C3   HC     90.000


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