Sign In Join Free

Products Information

2-(methanesulfonamido)benzoic acid
2-(methanesulfonamido)benzoic acid ID: AN-31135
CAS:162787-61-3
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:S(=O)(=O)(Nc1c(cccc1)C(=O)O)C	786039
FORMULA: C8H9NO4S
MASS: 215.2264
EXACT MASS: 215.0252288
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     2.0000     0.0000 
   O   4    4.0000     4.1231     4.1231     0.0000 
   O   5    2.6457     2.5035     3.1195     1.7321     0.0000 
   N   6    1.0000     1.4142     1.4142     3.0000     1.7320     0.0000 
   C   7    1.7320     2.3941     1.5060     2.6458     2.0000     1.0000 
   C   8    2.6457     3.1196     2.5036     1.7321     1.7320     1.7320 
   C   9    2.0000     2.9093     1.2393     3.4641     2.9999     1.7320 
   C  10    3.4641     4.0576     3.0880     2.0000     2.6457     2.6457 
   C  11    1.0001     1.4143     1.4142     5.0001     3.6055     2.0000 
   C  12    3.0000     3.8982     2.1918     3.6055     3.6055     2.6457 
   C  13    3.6055     4.3813     2.9671     3.0000     3.4641     3.0000 
   C  14    2.9999     3.1622     3.1622     1.0001     1.0000     2.0000 
   H  15    1.4157     1.3894     2.0194     2.7431     1.2347     0.6200 
   H  16    1.7733     2.7584     0.8248     4.0131     3.3533     1.8397 
   H  17    1.1767     1.9039     1.0697     5.0383     3.8024     2.0939 
   H  18    1.6200     1.9038     1.9038     5.6200     4.2100     2.6200 
   H  19    1.1766     1.0698     1.9037     5.0383     3.5086     2.0939 
   H  20    4.0130     4.5352     3.6933     1.7732     2.8292     3.1408 
   H  21    3.3533     4.3028     2.4443     4.2101     4.2100     3.1408 
   H  22    4.2100     4.9994     3.5291     3.3533     4.0130     3.6200 
   H  23    4.3433     4.3348     4.5758     0.6200     1.8397     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.0000     0.0000 
   C  11    2.6458     3.6056     2.6458     4.3589     0.0000 
   C  12    1.7320     2.0000     1.0000     1.7320     3.6056     0.0000 
   C  13    2.0000     1.7320     1.7320     1.0000     4.3589     1.0000 
   C  14    1.7320     1.0000     2.6457     1.7320     4.0000     2.9999 
   H  15    1.4158     1.8397     2.2900     2.8292     2.3716     3.1407 
   H  16    1.4158     2.2901     0.6201     2.6200     2.2146     1.4158 
   H  17    2.5121     3.5086     2.2884     4.1517     0.6201     3.1879 
   H  18    3.2380     4.2100     3.1408     4.9340     0.6200     4.0601 
   H  19    2.9083     3.8024     3.0874     4.6403     0.6200     4.0750 
   H  20    2.2901     1.4158     2.6200     0.6201     4.9341     2.2901 
   H  21    2.2901     2.6200     1.4158     2.2901     3.8242     0.6201 
   H  22    2.6200     2.2901     2.2901     1.4158     4.9340     1.4158 
   H  23    3.1408     2.2901     4.0130     2.6200     5.3371     4.2100 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6457     0.0000 
   H  15    3.3533     1.7732     0.0000 
   H  16    2.2901     3.1408     2.4522     0.0000 
   H  17    4.0203     4.0477     2.5835     1.7722     0.0000 
   H  18    4.8708     4.6200     2.9788     2.6457     0.8769     0.0000 
   H  19    4.7546     4.0477     2.3115     2.7270     1.2400     0.8768 
   H  20    1.4158     1.8397     3.2380     3.2401     4.7520     5.5189 
   H  21    1.4158     3.6200     3.6739     1.6200     3.3348     4.2100 
   H  22    0.6200     3.1407     3.9665     2.8059     4.5652     5.4271 
   H  23    3.6200     1.4158     3.0000     4.5380     5.4346     5.9543 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    5.1843     0.0000 
   H  21    4.3469     2.8060     0.0000 
   H  22    5.3494     1.6200     1.6200     0.0000 
   H  23    5.3107     2.3715     4.8185     3.9665     0.0000 



ATOMIC CHARGES
   S   1    0.0402705351
   O   2   -0.1554514030
   O   3   -0.1554514030
   O   4   -0.4770823308
   O   5   -0.2450628191
   N   6   -0.2200816754
   C   7    0.0616179070
   C   8    0.0810883224
   C   9   -0.0385368061
   C  10   -0.0459297510
   C  11    0.0735549265
   C  12   -0.0599294486
   C  13   -0.0608674837
   C  14    0.3386457649
   H  15    0.1733005671
   H  16    0.0636625652
   H  17    0.0482079922
   H  18    0.0482079922
   H  19    0.0482079922
   H  20    0.0626234656
   H  21    0.0618161895
   H  22    0.0617799923
   H  23    0.2954089084


BOND ANGLES
   2    1    3   O2  So2   O2    179.974
   2    1    6   O2  So2  Npl     90.000
   2    1   11   O2  So2   C3     90.003
   3    1    6   O2  So2  Npl     90.000
   3    1   11   O2  So2   C3     89.997
   6    1   11  Npl  So2   C3    179.974
  14    4   23   C2   O3   HO    120.000
   1    6    7  So2  Npl  Car    120.001
   1    6   15  So2  Npl   HC    119.998
   7    6   15  Car  Npl   HC    120.002
   6    7    8  Npl  Car  Car    120.001
   6    7    9  Npl  Car  Car    120.001
   8    7    9  Car  Car  Car    119.999
   7    8   10  Car  Car  Car    120.001
   7    8   14  Car  Car   C2    119.999
  10    8   14  Car  Car   C2    120.001
   7    9   12  Car  Car  Car    120.001
   7    9   16  Car  Car   HC    120.002
  12    9   16  Car  Car   HC    119.997
   8   10   13  Car  Car  Car    120.001
   8   10   20  Car  Car   HC    119.997
  13   10   20  Car  Car   HC    120.002
   1   11   17  So2   C3   HC     89.999
   1   11   18  So2   C3   HC    179.974
   1   11   19  So2   C3   HC     89.996
  17   11   18   HC   C3   HC     90.005
  17   11   19   HC   C3   HC    179.974
  18   11   19   HC   C3   HC     90.000
   9   12   13  Car  Car  Car    120.001
   9   12   21  Car  Car   HC    119.997
  13   12   21  Car  Car   HC    120.002
  10   13   12  Car  Car  Car    119.999
  10   13   22  Car  Car   HC    120.001
  12   13   22  Car  Car   HC    120.001
   4   14    5   O3   C2   O2    119.998
   4   14    8   O3   C2  Car    120.001
   5   14    8   O2   C2  Car    120.001


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