Sign In Join Free

Products Information

but-2-ynyl 4-methylbenzenesulfonate
but-2-ynyl 4-methylbenzenesulfonate ID: AN-40089
CAS:56563-37-2
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:S(=O)(=O)(OCC#CC)c1ccc(cc1)C	7018873
FORMULA: C11H12O3S
MASS: 224.2762
EXACT MASS: 224.0507152
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     1.4142     0.0000 
   O   4    1.0000     1.4142     2.0000     0.0000 
   C   5    1.0000     2.0000     1.4142     1.4142     0.0000 
   C   6    3.0000     4.0000     3.1623     3.1623     2.0000     0.0000 
   C   7    1.7320     2.6457     2.3942     1.5060     1.0000     1.7320 
   C   8    1.7320     2.6457     1.5060     2.3942     1.0000     1.7320 
   C   9    2.6457     3.6055     3.1196     2.5036     1.7320     1.0000 
   C  10    2.6457     3.6055     2.5036     3.1196     1.7320     1.0000 
   C  11    4.0000     5.0000     4.1231     4.1231     3.0000     1.0000 
   C  12    1.7320     1.0000     1.5060     2.3942     2.6457     4.5826 
   C  13    2.6457     1.7320     2.5036     3.1196     3.6055     5.5678 
   C  14    3.6055     2.6457     3.5026     3.9664     4.5826     6.5574 
   C  15    4.5826     3.6055     4.5020     4.8715     5.5678     7.5498 
   H  16    1.8397     2.6009     2.6815     1.2564     1.4158     2.2901 
   H  17    1.8397     2.6009     1.2564     2.6815     1.4158     2.2901 
   H  18    3.1408     4.0601     3.6974     2.8388     2.2901     1.4158 
   H  19    3.1408     4.0601     2.8388     3.6974     2.2901     1.4158 
   H  20    4.0478     5.0383     4.3156     4.0180     3.0634     1.1766 
   H  21    4.6200     5.6200     4.7270     4.7270     3.6200     1.6200 
   H  22    4.0478     5.0383     4.0180     4.3156     3.0634     1.1766 
   H  23    1.4156     1.0813     0.9207     2.2716     2.1997     4.0630 
   H  24    2.1829     1.5968     1.6769     2.9527     2.9967     4.8385 
   H  25    4.7390     3.8024     4.5262     5.1410     5.6972     7.6458 
   H  26    5.1927     4.2100     5.1218     5.4494     6.1810     8.1660 
   H  27    4.5067     3.5086     4.5627     4.6693     5.5055     7.5040 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    2.6457     2.6457     1.7320     1.7320     0.0000 
   C  12    3.4641     3.0000     4.3589     4.0000     5.5678     0.0000 
   C  13    4.3589     4.0000     5.2915     5.0000     6.5574     1.0000 
   C  14    5.2915     5.0000     6.2450     6.0000     7.5498     2.0000 
   C  15    6.2450     6.0000     7.2111     7.0000     8.5440     3.0000 
   H  16    0.6201     2.2901     1.4158     2.6200     3.1408     3.5192 
   H  17    2.2901     0.6201     2.6200     1.4158     3.1408     2.7431 
   H  18    1.4158     2.6200     0.6201     2.2901     1.8397     4.8708 
   H  19    2.6200     1.4158     2.2901     0.6201     1.8397     4.3433 
   H  20    2.5121     2.9083     1.5200     2.1114     0.6200     5.6972 
   H  21    3.2380     3.2380     2.2901     2.2901     0.6200     6.1810 
   H  22    2.9083     2.5121     2.1114     1.5200     0.6200     5.5055 
   H  23    3.1022     2.4267     3.9317     3.4240     5.0342     0.6200 
   H  24    3.8917     3.1671     4.7287     4.1528     5.7988     0.6200 
   H  25    6.4445     6.0319     7.3846     7.0274     8.6289     3.0634 
   H  26    6.8428     6.6200     7.8144     7.6200     9.1610     3.6200 
   H  27    6.1022     6.0319     7.0878     7.0274     8.5036     3.0634 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    2.0000     1.0000     0.0000 
   H  16    4.3318     5.2100     6.1257     0.0000 
   H  17    3.7289     4.7206     5.7153     2.8060     0.0000 
   H  18    5.7745     6.7056     7.6540     1.6200     3.2401     0.0000 
   H  19    5.3371     6.3328     7.3297     3.2401     1.6200     2.8060 
   H  20    6.6677     7.6458     8.6289     2.9171     3.4625     1.4245 
   H  21    7.1725     8.1660     9.1610     3.7058     3.7058     2.2901 
   H  22    6.5047     7.5040     8.5036     3.4625     2.9171     2.3470 
   H  23    1.5967     2.5913     3.5889     3.2553     2.1323     4.4777 
   H  24    1.0812     1.9884     2.9561     4.0149     2.7987     5.2733 
   H  25    2.0939     1.1766     0.6200     6.3814     5.6906     7.8602 
   H  26    2.6200     1.6200     0.6200     6.7056     6.3328     8.2482 
   H  27    2.0939     1.1766     0.6200     5.9241     5.8064     7.4937 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.3470     0.0000 
   H  21    2.2901     0.8768     0.0000 
   H  22    1.4245     1.2400     0.8768     0.0000 
   H  23    3.7415     5.2023     5.6414     4.9387     0.0000 
   H  24    4.4183     5.9868     6.4004     5.6727     0.7971     0.0000 
   H  25    7.3105     8.7570     9.2403     8.5440     3.6057     2.8923 
   H  26    7.9482     9.2403     9.7784     9.1233     4.2079     3.5650 
   H  27    7.4010     8.5440     9.1233     8.5082     3.6780     3.1432 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   S   1    0.1128378899
   O   2   -0.2214717569
   O   3   -0.1418851988
   O   4   -0.1418851988
   C   5    0.1171088222
   C   6   -0.0503335248
   C   7   -0.0341439981
   C   8   -0.0341439981
   C   9   -0.0569586939
   C  10   -0.0569586939
   C  11   -0.0397073541
   C  12    0.1373650396
   C  13   -0.0717937491
   C  14   -0.1032141030
   C  15   -0.0024996707
   H  16    0.0637366282
   H  17    0.0637366282
   H  18    0.0620765075
   H  19    0.0620765075
   H  20    0.0277532916
   H  21    0.0277532916
   H  22    0.0277532916
   H  23    0.0721693506
   H  24    0.0721693506
   H  25    0.0361531136
   H  26    0.0361531136
   H  27    0.0361531136


BOND ANGLES
   2    1    3   O3  So2   O2     90.000
   2    1    4   O3  So2   O2     90.000
   2    1    5   O3  So2  Car    179.974
   3    1    4   O2  So2   O2    179.974
   3    1    5   O2  So2  Car     90.000
   4    1    5   O2  So2  Car     90.000
   1    2   12  So2   O3   C3    120.001
   1    5    7  So2  Car  Car    120.001
   1    5    8  So2  Car  Car    120.001
   7    5    8  Car  Car  Car    119.999
   9    6   10  Car  Car  Car    119.999
   9    6   11  Car  Car   C3    120.001
  10    6   11  Car  Car   C3    120.001
   5    7    9  Car  Car  Car    120.001
   5    7   16  Car  Car   HC    120.002
   9    7   16  Car  Car   HC    119.997
   5    8   10  Car  Car  Car    120.001
   5    8   17  Car  Car   HC    120.002
  10    8   17  Car  Car   HC    119.997
   6    9    7  Car  Car  Car    120.001
   6    9   18  Car  Car   HC    120.002
   7    9   18  Car  Car   HC    119.997
   6   10    8  Car  Car  Car    120.001
   6   10   19  Car  Car   HC    120.002
   8   10   19  Car  Car   HC    119.997
   6   11   20  Car   C3   HC     90.000
   6   11   21  Car   C3   HC    179.974
   6   11   22  Car   C3   HC     90.000
  20   11   21   HC   C3   HC     90.000
  20   11   22   HC   C3   HC    179.974
  21   11   22   HC   C3   HC     90.000
   2   12   13   O3   C3   C1    120.001
   2   12   23   O3   C3   HC     80.004
   2   12   24   O3   C3   HC    160.002
  13   12   23   C1   C3   HC    159.996
  13   12   24   C1   C3   HC     79.997
  23   12   24   HC   C3   HC     79.999
  12   13   14   C3   C1   C1    179.974
  13   14   15   C1   C1   C3    179.974
  14   15   25   C1   C3   HC     90.000
  14   15   26   C1   C3   HC    179.974
  14   15   27   C1   C3   HC     90.000
  25   15   26   HC   C3   HC     90.000
  25   15   27   HC   C3   HC    179.974
  26   15   27   HC   C3   HC     90.000


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