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Asulam sodium salt
Asulam sodium salt ID: API-45502
CAS:2302-17-2
Supplier:APIchem

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SMILES:S(=O)(=O)(NC(=O)OC)c1ccc(N)cc1.[Na+]	ChemMol.com
FORMULA: C8H10N2NaO4S+
MASS: 253.2308
EXACT MASS: 253.0258971
TOTAL CHARGE: 1
INTERATOMIC DISTANCES

              S   1     Na   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
  Na   2    3.9546     0.0000 
   O   3    1.0000     4.9441     0.0000 
   O   4    1.0000     2.9720     2.0000     0.0000 
   O   5    2.6457     5.7080     2.5036     3.1196     0.0000 
   O   6    2.0000     5.8678     1.2393     2.9093     1.7320     0.0000 
   N   7    1.0000     4.2322     1.4142     1.4142     1.7320     1.7320 
   N   8    4.0000     5.1523     4.1231     4.1231     6.5574     5.2915 
   C   9    1.0000     3.9199     1.4142     1.4142     3.6055     2.6457 
   C  10    1.7321     3.1573     2.3942     1.5060     4.3589     3.6056 
   C  11    1.7320     4.8465     1.5060     2.3942     4.0000     2.6457 
   C  12    3.0000     4.5628     3.1623     3.1623     5.5678     4.3589 
   C  13    2.6458     3.5631     3.1197     2.5036     5.2915     4.3589 
   C  14    2.6457     5.1202     2.5036     3.1196     5.0000     3.6055 
   C  15    1.7320     5.2257     1.5060     2.3942     1.0000     1.0000 
   C  16    3.4641     6.7065     3.0880     4.0576     1.0000     2.0000 
   H  17    1.8397     2.5605     2.6815     1.2564     4.3318     3.8242 
   H  18    1.8396     5.3347     1.2564     2.6814     3.7289     2.2146 
   H  19    3.1408     3.3127     3.6974     2.8388     5.7745     4.9340 
   H  20    3.1407     5.7338     2.8387     3.6973     5.3371     3.8242 
   H  21    1.4158     3.8883     2.0195     1.3894     1.8397     2.2901 
   H  22    4.3433     4.9824     4.5759     4.3348     6.9530     5.7745 
   H  23    4.3433     5.7626     4.3348     4.5758     6.8179     5.4428 
   H  24    3.1995     6.7045     2.6744     3.9142     1.1766     1.4956 
   H  25    4.0130     7.3259     3.5449     4.6521     1.6200     2.3716 
   H  26    3.8121     6.7656     3.5620     4.2867     1.1766     2.5558 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.0000     0.0000 
   C   9    2.0000     3.0000     0.0000 
   C  10    2.6458     2.6458     1.0001     0.0000 
   C  11    2.6457     2.6457     1.0000     1.7321     0.0000 
   C  12    4.0000     1.0000     2.0000     1.7321     1.7320     0.0000 
   C  13    3.6056     1.7321     1.7321     1.0000     2.0000     1.0001 
   C  14    3.6055     1.7320     1.7320     2.0000     1.0000     1.0000 
   C  15    1.0000     5.5678     2.6457     3.4641     3.0000     4.5826 
   C  16    2.6457     7.2111     4.3589     5.1962     4.5826     6.2450 
   H  17    2.6009     3.1408     1.4158     0.6200     2.2901     2.2901 
   H  18    2.6008     3.1407     1.4157     2.2901     0.6200     2.2900 
   H  19    4.0601     1.8397     2.2901     1.4158     2.6200     1.4158 
   H  20    4.0601     1.8396     2.2900     2.6200     1.4158     1.4157 
   H  21    0.6201     5.3371     2.3716     2.8292     3.1408     4.3433 
   H  22    5.3371     0.6201     3.3533     2.8292     3.1408     1.4158 
   H  23    5.3371     0.6200     3.3533     3.1408     2.8292     1.4158 
   H  24    2.5121     6.7780     4.0203     4.9156     4.1339     5.8323 
   H  25    3.2380     7.6540     4.8708     5.7415     5.0104     6.7056 
   H  26    2.9083     7.6699     4.7545     5.5322     5.0675     6.6898 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    4.3589     4.0000     0.0000 
   C  16    6.0828     5.5678     1.7320     0.0000 
   H  17    1.4158     2.6200     3.5192     5.2330     0.0000 
   H  18    2.6200     1.4158     2.7431     4.2029     2.8059     0.0000 
   H  19    0.6200     2.2901     4.8708     6.6018     1.6200     3.2400 
   H  20    2.2901     0.6200     4.3433     5.8193     3.2400     1.6200 
   H  21    3.8242     4.0601     1.4158     2.8292     2.6457     3.1644 
   H  22    1.8397     2.2901     5.9770     7.6540     3.2380     3.6739 
   H  23    2.2901     1.8397     5.8193     7.4070     3.6739     3.2380 
   H  24    5.7523     5.1005     1.5200     0.6200     5.0213     3.7086 
   H  25    6.6019     5.9770     2.2901     0.6201     5.8081     4.5826 
   H  26    6.4560     6.0624     2.1114     0.6200     5.5067     4.7269 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    4.2100     4.5539     0.0000 
   H  22    1.7320     2.4522     5.6200     0.0000 
   H  23    2.4522     1.7320     5.7217     1.0739     0.0000 
   H  24    6.2987     5.3117     2.8250     7.2475     6.9383     0.0000 
   H  25    7.1371     6.1810     3.4458     8.1202     7.8144     0.8768 
   H  26    6.9472     6.3469     2.9659     8.0877     7.8967     1.2399 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
  Na   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   N   7    0.0000000000
   N   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000


BOND ANGLES
   3    1    4   O2  So2   O2    179.974
   3    1    7   O2  So2  Nam     90.000
   3    1    9   O2  So2  Car     90.000
   4    1    7   O2  So2  Nam     90.000
   4    1    9   O2  So2  Car     90.000
   7    1    9  Nam  So2  Car    179.974
  15    5   16   C2   O3   C3    120.001
   1    7   15  So2  Nam   C2    120.001
   1    7   21  So2  Nam   HC    119.997
  15    7   21   C2  Nam   HC    120.002
  12    8   22  Car  Npl   HC    119.997
  12    8   23  Car  Npl   HC    120.002
  22    8   23   HC  Npl   HC    120.001
   1    9   10  So2  Car  Car    119.998
   1    9   11  So2  Car  Car    120.001
  10    9   11  Car  Car  Car    120.001
   9   10   13  Car  Car  Car    119.998
   9   10   17  Car  Car   HC    120.000
  13   10   17  Car  Car   HC    120.002
   9   11   14  Car  Car  Car    120.001
   9   11   18  Car  Car   HC    119.998
  14   11   18  Car  Car   HC    120.002
   8   12   13  Npl  Car  Car    119.998
   8   12   14  Npl  Car  Car    120.001
  13   12   14  Car  Car  Car    120.001
  10   13   12  Car  Car  Car    119.998
  10   13   19  Car  Car   HC    120.002
  12   13   19  Car  Car   HC    120.000
  11   14   12  Car  Car  Car    120.001
  11   14   20  Car  Car   HC    120.002
  12   14   20  Car  Car   HC    119.998
   5   15    6   O3   C2   O2    120.001
   5   15    7   O3   C2  Nam    120.001
   6   15    7   O2   C2  Nam    119.999
   5   16   24   O3   C3   HC     90.001
   5   16   25   O3   C3   HC    179.974
   5   16   26   O3   C3   HC     89.999
  24   16   25   HC   C3   HC     89.995
  24   16   26   HC   C3   HC    179.974
  25   16   26   HC   C3   HC     90.005


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