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2-[4-(methanesulfonamido)phenyl]acetic acid
2-[4-(methanesulfonamido)phenyl]acetic acid ID: AN-13396
CAS:56205-88-0
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(Nc1ccc(cc1)CC(=O)O)C	2773887
FORMULA: C9H11NO4S
MASS: 229.2529
EXACT MASS: 229.0408788
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    6.2450     6.9757     5.5982     0.0000 
   O   5    5.1962     5.7616     4.7754     1.7320     0.0000 
   N   6    1.0001     1.4142     1.4143     5.5678     4.3589     0.0000 
   C   7    1.7321     2.3942     1.5060     4.5826     3.4641     1.0000 
   C   8    3.6056     4.3813     2.9672     2.6457     2.0000     3.0000 
   C   9    2.6458     3.1196     2.5036     4.0000     2.6457     1.7320 
   C  10    2.0000     2.9093     1.2393     4.3589     3.6056     1.7321 
   C  11    3.4641     4.0576     3.0881     3.0000     1.7320     2.6457 
   C  12    3.0000     3.8982     2.1918     3.4641     3.0000     2.6458 
   C  13    4.5826     5.3785     3.8823     1.7320     1.7320     4.0000 
   C  14    1.0000     1.4142     1.4142     7.0000     6.0828     2.0000 
   C  15    5.2915     5.9940     4.6981     1.0000     1.0000     4.5826 
   H  16    1.4158     1.3894     2.0195     5.8193     4.4726     0.6200 
   H  17    2.8292     3.1085     2.8890     4.3433     2.8292     1.8396 
   H  18    1.7732     2.7583     0.8248     4.8708     4.2100     1.8397 
   H  19    4.0130     4.5352     3.6933     2.7431     1.2347     3.1407 
   H  20    3.3533     4.3028     2.4443     3.5192     3.3533     3.1408 
   H  21    5.1245     5.9506     4.3717     1.4156     2.0295     4.5875 
   H  22    4.3998     5.2641     3.6064     2.1828     2.3451     3.9400 
   H  23    1.1766     1.9038     1.0697     6.6343     5.8448     2.0939 
   H  24    1.6199     1.9037     1.9037     7.4970     6.6486     2.6200 
   H  25    1.1766     1.0697     1.9037     7.3996     6.3723     2.0939 
   H  26    6.7056     7.3908     6.1077     0.6200     1.8397     5.9770 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.0001     1.7321     1.7321     0.0000 
   C  11    1.7320     1.0000     1.0000     2.0000     0.0000 
   C  12    1.7321     1.0001     2.0000     1.0000     1.7321     0.0000 
   C  13    3.0000     1.0000     2.6457     2.6458     1.7320     1.7321 
   C  14    2.6458     4.3589     3.6056     2.6457     4.3589     3.6055 
   C  15    3.6055     1.7320     3.0000     3.4641     2.0000     2.6458 
   H  16    1.4158     3.3533     1.8397     2.2901     2.8292     3.1408 
   H  17    1.4157     2.2900     0.6200     2.2901     1.4158     2.6200 
   H  18    1.4158     2.2901     2.2901     0.6200     2.6200     1.4158 
   H  19    2.2900     1.4157     1.4158     2.6200     0.6200     2.2901 
   H  20    2.2901     1.4158     2.6200     1.4158     2.2901     0.6200 
   H  21    3.5889     1.5967     3.2657     3.1512     2.3451     2.1829 
   H  22    2.9561     1.0813     2.8114     2.4060     2.0296     1.4156 
   H  23    2.5121     4.0203     3.5086     2.2883     4.1517     3.1878 
   H  24    3.2380     4.8708     4.2100     3.1407     4.9340     4.0601 
   H  25    2.9083     4.7546     3.8024     3.0874     4.6403     4.0750 
   H  26    5.0104     3.1407     4.3433     4.8708     3.3533     4.0130 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.2915     0.0000 
   C  15    1.0000     6.0828     0.0000 
   H  16    4.3433     2.3716     4.8212     0.0000 
   H  17    3.1407     3.8242     3.3533     1.7320     0.0000 
   H  18    3.1408     2.2146     4.0130     2.4522     2.8059     0.0000 
   H  19    1.8396     4.9340     1.7732     3.2380     1.6200     3.2400 
   H  20    1.8397     3.8242     2.8292     3.6739     3.2400     1.6200 
   H  21    0.6200     5.7858     1.0813     4.9496     3.7574     3.5955 
   H  22    0.6200     5.0193     1.5967     4.3563     3.3700     2.8162 
   H  23    4.9080     0.6201     5.7523     2.5835     3.8211     1.7722 
   H  24    5.7745     0.6200     6.6018     2.9788     4.4422     2.6457 
   H  25    5.7166     0.6200     6.4560     2.3115     3.9264     2.7270 
   H  26    2.2900     7.4970     1.4158     6.1810     4.6200     5.4053 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    2.3980     2.1355     0.0000 
   H  22    2.2860     1.3414     0.7970     0.0000 
   H  23    4.7519     3.3348     5.3672     4.5846     0.0000 
   H  24    5.5188     4.2100     6.2413     5.4603     0.8769     0.0000 
   H  25    5.1842     4.3469     6.2380     5.4896     1.2400     0.8768 
   H  26    3.0000     4.1077     2.0285     2.7805     7.1567     8.0111 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    7.8713     0.0000 



ATOMIC CHARGES
   S   1    0.0402515618
   O   2   -0.1554516158
   O   3   -0.1554516158
   O   4   -0.4803846331
   O   5   -0.2506514304
   N   6   -0.2208785538
   C   7    0.0476821042
   C   8   -0.0366550179
   C   9   -0.0390696773
   C  10   -0.0390696773
   C  11   -0.0562650572
   C  12   -0.0562650572
   C  13    0.0698829316
   C  14    0.0735546613
   C  15    0.3090650672
   H  16    0.1732760678
   H  17    0.0636497435
   H  18    0.0636497435
   H  19    0.0620987199
   H  20    0.0620987199
   H  21    0.0426239175
   H  22    0.0426239175
   H  23    0.0482079912
   H  24    0.0482079912
   H  25    0.0482079912
   H  26    0.2950612065


BOND ANGLES
   2    1    3   O2  So2   O2    179.974
   2    1    6   O2  So2  Npl     89.997
   2    1   14   O2  So2   C3     90.000
   3    1    6   O2  So2  Npl     90.003
   3    1   14   O2  So2   C3     90.000
   6    1   14  Npl  So2   C3    179.974
  15    4   26   C2   O3   HO    120.002
   1    6    7  So2  Npl  Car    119.998
   1    6   16  So2  Npl   HC    120.000
   7    6   16  Car  Npl   HC    120.002
   6    7    9  Npl  Car  Car    120.001
   6    7   10  Npl  Car  Car    119.998
   9    7   10  Car  Car  Car    120.001
  11    8   12  Car  Car  Car    120.001
  11    8   13  Car  Car   C3    120.001
  12    8   13  Car  Car   C3    119.998
   7    9   11  Car  Car  Car    120.001
   7    9   17  Car  Car   HC    119.998
  11    9   17  Car  Car   HC    120.002
   7   10   12  Car  Car  Car    119.998
   7   10   18  Car  Car   HC    120.000
  12   10   18  Car  Car   HC    120.002
   8   11    9  Car  Car  Car    120.001
   8   11   19  Car  Car   HC    119.998
   9   11   19  Car  Car   HC    120.002
   8   12   10  Car  Car  Car    119.998
   8   12   20  Car  Car   HC    120.000
  10   12   20  Car  Car   HC    120.002
   8   13   15  Car   C3   C2    120.001
   8   13   21  Car   C3   HC    159.996
   8   13   22  Car   C3   HC     80.006
  15   13   21   C2   C3   HC     80.004
  15   13   22   C2   C3   HC    159.993
  21   13   22   HC   C3   HC     79.990
   1   14   23  So2   C3   HC     89.996
   1   14   24  So2   C3   HC    179.974
   1   14   25  So2   C3   HC     89.999
  23   14   24   HC   C3   HC     90.005
  23   14   25   HC   C3   HC    179.974
  24   14   25   HC   C3   HC     90.000
   4   15    5   O3   C2   O2    120.001
   4   15   13   O3   C2   C3    120.001
   5   15   13   O2   C2   C3    119.999


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