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Flazasulfuron
Flazasulfuron ID: API-28928
CAS:104040-78-0
Supplier:APIchem

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SMILES:S(=O)(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c1ncccc1C(F)(F)F	ChemMol.com
FORMULA: C13H12F3N5O5S
MASS: 407.3251
EXACT MASS: 407.0511242
INTERATOMIC DISTANCES

              S   1      F   2      F   3      F   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   F   2    3.3602     0.0000 
   F   3    3.2660     1.4141     0.0000 
   F   4    2.0387     1.4142     1.9999     0.0000 
   O   5    1.0000     4.1852     3.8177     2.9595     0.0000 
   O   6    1.0000     2.6582     2.9595     1.2465     2.0000     0.0000 
   O   7    2.0000     5.3449     5.0550     4.0380     1.2393     2.9093 
   O   8    6.0827     9.2256     9.3483     7.8115     5.7275     6.5724 
   O   9    5.0000     8.3356     7.9298     7.0377     4.1641     5.8873 
   N  10    1.0000     4.0642     4.1852     2.6582     1.4143     1.4142 
   N  11    1.5321     3.7180     3.0022     2.7946     1.1737     2.3058 
   N  12    2.6457     5.7777     5.8998     4.3647     2.5036     3.1196 
   N  13    4.3588     7.4997     7.6222     6.0856     4.0664     4.8439 
   N  14    3.6055     6.9593     6.7708     5.5937     2.9671     4.3813 
   C  15    1.0000     2.8397     2.4120     1.8017     1.4143     1.4142 
   C  16    1.8794     2.0000     1.4142     1.4141     2.4120     1.8018 
   C  17    2.7224     2.3863     1.1738     2.3058     3.0022     2.7946 
   C  18    2.5322     1.0000     0.9999     1.0000     3.2660     2.0387 
   C  19    2.9595     3.3842     2.1385     3.1432     2.8966     3.3357 
   C  20    1.7320     5.0155     4.9958     3.6250     1.5060     2.3941 
   C  21    2.4953     3.9393     2.8968     3.3356     2.1384     3.1433 
   C  22    3.4641     6.7097     6.7268     5.3033     3.0881     4.0576 
   C  23    5.1961     8.4193     8.4582     7.0078     4.7753     5.7615 
   C  24    4.5825     7.9416     7.6998     6.5851     3.8822     5.3784 
   C  25    5.2914     8.6195     8.4932     7.2301     4.6980     5.9939 
   C  26    6.9282    10.1366    10.1899     8.7232     6.4863     7.4785 
   C  27    6.0000     9.3338     8.9064     8.0377     5.1582     6.8842 
   H  28    1.4157     4.0034     4.3326     2.5939     2.0195     1.3894 
   H  29    3.2567     2.1907     0.7970     2.4836     3.6061     3.1949 
   H  30    3.5761     3.7587     2.4108     3.6825     3.4635     3.9472 
   H  31    2.9473     4.5511     3.4636     3.9472     2.4106     3.6825 
   H  32    2.8292     5.7352     6.0053     4.3258     2.8891     3.1085 
   H  33    5.8808     9.2193     9.0606     7.8348     5.2519     6.6020 
   H  34    6.6399     9.9090     9.8835     8.5014     6.1271     7.2551 
   H  35    7.4716    10.7094    10.7254     9.2976     6.9873     8.0515 
   H  36    7.2580    10.3961    10.5239     8.9823     6.8827     7.7451 
   H  37    6.0319     9.3196     8.8017     8.0672     5.1354     6.9568 
   H  38    6.6200     9.9529     9.5144     8.6576     5.7756     7.5027 
   H  39    6.0318     9.3890     9.0524     8.0558     5.2546     6.8670 

              O   7      O   8      O   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.5826     0.0000 
   O   9    3.0000     3.4641     0.0000 
   N  10    1.7321     5.1962     4.5826     0.0000 
   N  11    2.2985     6.8659     4.9685     2.3864     0.0000 
   N  12    1.7320     3.4641     3.4641     1.7320     3.6755     0.0000 
   N  13    2.9999     1.7321     3.0000     3.4640     5.2272     1.7320 
   N  14    1.7320     3.0000     1.7321     3.0000     4.0122     1.7321 
   C  15    2.6458     7.0000     5.5678     2.0000     1.0001     3.6055 
   C  16    3.6457     7.9561     6.5520     2.8398     1.7321     4.5250 
   C  17    4.2267     8.7028     6.9674     3.7180     2.0000     5.3349 
   C  18    4.4642     8.5561     7.4300     3.3602     2.7224     5.0921 
   C  19    4.0185     8.5952     6.4986     3.9393     1.7321     5.3825 
   C  20    1.0000     4.3589     3.6055     1.0000     2.6762     1.0000 
   C  21    3.1396     7.7187     5.5047     3.3843     1.0000     4.6363 
   C  22    2.0000     2.6458     2.6458     2.6457     4.2400     1.0000 
   C  23    3.6055     1.0000     2.6458     4.3588     5.8985     2.6457 
   C  24    2.6457     2.6458     1.0000     4.0000     4.8544     2.6458 
   C  25    3.4640     1.7321     1.7320     4.5825     5.7369     3.0000 
   C  26    5.2915     1.0000     3.6055     6.0827     7.5900     4.3589 
   C  27    4.0000     3.6055     1.0000     5.5677     5.9291     4.3589 
   H  28    2.2900     5.2330     5.0104     0.6199     2.9127     1.8396 
   H  29    4.8363     9.2859     7.5871     4.2388     2.6200     5.8924 
   H  30    4.5397     9.1222     6.8803     4.5511     2.2901     5.9621 
   H  31    3.2276     7.7492     5.2927     3.7588     1.4158     4.8410 
   H  32    2.2901     3.5191     4.0130     1.8397     4.0373     0.6200 
   H  33    4.0130     1.8397     1.8397     5.1927     6.2584     3.6200 
   H  34    4.9080     1.1765     3.0148     5.8449     7.1990     4.1517 
   H  35    5.7745     1.6200     3.8242     6.6486     8.0686     4.9341 
   H  36    5.7166     1.1766     4.2047     6.3722     8.0099     4.6403 
   H  37    4.0478     4.2047     1.1766     5.6972     5.8024     4.6403 
   H  38    4.6200     3.8242     1.6200     6.1810     6.5306     4.9340 
   H  39    4.0477     3.0148     1.1766     5.5054     6.1163     4.1517 

              N  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    1.7320     0.0000 
   C  15    5.2915     4.3589     0.0000 
   C  16    6.2359     5.3574     1.0000     0.0000 
   C  17    7.0070     5.9584     1.7320     1.0000     0.0000 
   C  18    6.8240     6.1292     1.8794     1.0000     1.5320     0.0000 
   C  19    6.9587     5.7098     2.0000     1.7320     1.0000     2.4953 
   C  20    2.6457     2.0000     2.6458     3.5977     4.3646     4.2485 
   C  21    6.1267     4.7852     1.7321     2.0000     1.7321     2.9595 
   C  22    0.9999     1.0001     4.3589     5.3250     6.0571     5.9740 
   C  23    1.0000     2.0000     6.0827     7.0545     7.7669     7.7023 
   C  24    2.0000     1.0000     5.2915     6.2914     6.8359     7.0941 
   C  25    1.7321     1.7320     6.0827     7.0791     7.6903     7.8234 
   C  26    2.6458     3.6055     7.8103     8.7851     9.4849     9.4321 
   C  27    3.6055     2.6457     6.5575     7.5371     7.9229     8.4240 
   H  28    3.5191     3.3532     2.3716     3.0779     4.0227     3.4279 
   H  29    7.5811     6.5683     2.2900     1.4158     0.6200     1.5497 
   H  30    7.5086     6.2002     2.6200     2.2901     1.4158     2.9472 
   H  31    6.2243     4.7670     2.2901     2.6200     2.2901     3.5761 
   H  32    1.8396     2.2901     3.8242     4.6782     5.5516     5.1370 
   H  33    2.2901     2.2901     6.6486     7.6474     8.2296     8.4107 
   H  34    2.5121     3.1879     7.4843     8.4717     9.1287     9.1640 
   H  35    3.2381     4.0601     8.3334     9.3160     9.9895     9.9870 
   H  36    2.9084     4.0750     8.1703     9.1299     9.8673     9.7323 
   H  37    4.0751     2.9083     6.5047     7.4629     7.7742     8.3830 
   H  38    4.0601     3.2380     7.1725     8.1497     8.5204     9.0410 
   H  39    3.1879     2.5120     6.6677     7.6609     8.1163     8.5101 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.3832     0.0000 
   C  21    1.0001     3.6426     0.0000 
   C  22    5.9721     1.7321     5.1294     0.0000 
   C  23    7.6236     3.4641     6.7344     1.7320     0.0000 
   C  24    6.5035     3.0000     5.5420     1.7321     1.7321     0.0000 
   C  25    7.4198     3.6055     6.4761     2.0000     1.0001     1.0000 
   C  26    9.3044     5.1962     8.3901     3.4641     1.7321     3.0000 
   C  27    7.4113     4.5826     6.4123     3.4641     3.0000     1.7320 
   H  28    4.3637     1.4157     3.8978     2.8292     4.4726     4.3433 
   H  29    1.4157     4.9355     2.2901     6.6417     8.3585     7.4521 
   H  30    0.6200     4.9621     1.4158     6.5159     8.1419     6.9535 
   H  31    1.4158     3.8721     0.6200     5.2251     6.7534     5.4396 
   H  32    5.7005     1.4158     5.0234     1.4157     2.8291     3.1408 
   H  33    7.9177     4.2100     6.9577     2.6200     1.4158     1.4158 
   H  34    8.8964     4.9156     7.9618     3.1995     1.5201     2.4826 
   H  35    9.7698     5.7415     8.8376     4.0131     2.2901     3.3533 
   H  36    9.7349     5.5323     8.8411     3.8121     2.1115     3.5505 
   H  37    7.1969     4.7390     6.1976     3.8122     3.5505     2.1115 
   H  38    7.9876     5.1927     6.9876     4.0131     3.3533     2.2901 
   H  39    7.6698     4.5067     6.6778     3.1995     2.4825     1.5200 

              C  25      C  26      C  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.0000     0.0000 
   C  27    1.9999     3.4640     0.0000 
   H  28    4.8212     6.1647     5.9769     0.0000 
   H  29    8.3003    10.0806     8.5415     4.4936     0.0000 
   H  30    7.8915     9.8043     7.7620     4.9825     1.6199     0.0000 
   H  31    6.4055     8.3615     6.1545     4.3116     2.8059     1.6200 
   H  32    3.3532     4.4726     4.8707     1.7321     6.0783     6.2976 
   H  33    0.6200     1.7732     1.7732     5.4399     8.8432     8.3693 
   H  34    1.4956     0.6199     2.8441     5.9860     9.7327     9.3776 
   H  35    2.3717     0.6200     3.5191     6.7523    10.5909    10.2535 
   H  36    2.5558     0.6200     4.0840     6.3987    10.4537    10.2507 
   H  37    2.5558     4.0840     0.6200     6.1521     8.3881     7.5073 
   H  38    2.3716     3.5191     0.6200     6.5812     9.1381     8.3221 
   H  39    1.4955     2.8441     0.6199     5.8624     8.7363     8.0564 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    5.2819     0.0000 
   H  33    6.8492     3.9665     0.0000 
   H  34    7.9005     4.3481     1.1752     0.0000 
   H  35    8.7771     5.0728     2.0000     0.8768     0.0000 
   H  36    8.8420     4.6766     2.3825     1.2399     0.8768     0.0000 
   H  37    5.8887     5.1887     2.3825     3.4641     4.1309     4.7041 
   H  38    6.7081     5.4271     2.0000     2.9110     3.4641     4.1309 
   H  39    6.4690     4.6146     1.1752     2.2242     2.9109     3.4641 

              H  37      H  38      H  39
              ---------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   S   1    0.0933747927
   F   2   -0.1657740518
   F   3   -0.1657740518
   F   4   -0.1657740518
   O   5   -0.1483637113
   O   6   -0.1483637113
   O   7   -0.2508012349
   O   8   -0.4794715391
   O   9   -0.4794715391
   N  10   -0.1676272765
   N  11   -0.2349172907
   N  12   -0.2369121846
   N  13   -0.1789374473
   N  14   -0.1789374473
   C  15    0.2087081112
   C  16    0.1000059446
   C  17   -0.0452395602
   C  18    0.4206850397
   C  19   -0.0429350972
   C  20    0.3253383060
   C  21    0.0298235777
   C  22    0.2289464024
   C  23    0.2225114662
   C  24    0.2225114662
   C  25    0.0615957393
   C  26    0.0804121518
   C  27    0.0804121518
   H  28    0.1781863391
   H  29    0.0624574618
   H  30    0.0632783002
   H  31    0.0830034953
   H  32    0.1593293574
   H  33    0.0724433052
   H  34    0.0660461311
   H  35    0.0660461311
   H  36    0.0660461311
   H  37    0.0660461311
   H  38    0.0660461311
   H  39    0.0660461311


BOND ANGLES
   5    1    6   O2  So2   O2    179.974
   5    1   10   O2  So2  Nam     90.005
   5    1   15   O2  So2  Car     90.000
   6    1   10   O2  So2  Nam     90.000
   6    1   15   O2  So2  Car     89.995
  10    1   15  Nam  So2  Car    179.974
  23    8   26  Car   O3   C3    120.002
  24    9   27  Car   O3   C3    119.999
   1   10   20  So2  Nam   C2    119.996
   1   10   28  So2  Nam   HC    120.000
  20   10   28   C2  Nam   HC    120.003
  15   11   21  Car  Nar  Car    119.998
  20   12   22   C2  Nam  Car    120.002
  20   12   32   C2  Nam   HC    120.006
  22   12   32  Car  Nam   HC    119.992
  22   13   23  Car  Nar  Car    120.004
  22   14   24  Car  Nar  Car    120.001
   1   15   11  So2  Car  Nar     99.994
   1   15   16  So2  Car  Car    140.005
  11   15   16  Nar  Car  Car    120.001
  15   16   17  Car  Car  Car    120.001
  15   16   18  Car  Car   C3    140.002
  17   16   18  Car  Car   C3     99.997
  16   17   19  Car  Car  Car    120.001
  16   17   29  Car  Car   HC    120.002
  19   17   29  Car  Car   HC    119.998
   2   18    3    F   C3    F     89.999
   2   18    4    F   C3    F     90.000
   2   18   16    F   C3  Car    179.974
   3   18    4    F   C3    F    179.974
   3   18   16    F   C3  Car     90.007
   4   18   16    F   C3  Car     89.994
  17   19   21  Car  Car  Car    120.001
  17   19   30  Car  Car   HC    120.001
  21   19   30  Car  Car   HC    119.998
   7   20   10   O2   C2  Nam    120.005
   7   20   12   O2   C2  Nam    119.999
  10   20   12  Nam   C2  Nam    119.996
  11   21   19  Nar  Car  Car    119.998
  11   21   31  Nar  Car   HC    120.002
  19   21   31  Car  Car   HC    120.000
  12   22   13  Nam  Car  Nar    120.004
  12   22   14  Nam  Car  Nar    119.995
  13   22   14  Nar  Car  Nar    120.001
   8   23   13   O3  Car  Nar    120.007
   8   23   25   O3  Car  Car    119.997
  13   23   25  Nar  Car  Car    119.995
   9   24   14   O3  Car  Nar    120.005
   9   24   25   O3  Car  Car    119.999
  14   24   25  Nar  Car  Car    119.996
  23   25   24  Car  Car  Car    120.003
  23   25   33  Car  Car   HC    119.995
  24   25   33  Car  Car   HC    120.002
   8   26   34   O3   C3   HC     89.998
   8   26   35   O3   C3   HC    179.974
   8   26   36   O3   C3   HC     89.994
  34   26   35   HC   C3   HC     90.007
  34   26   36   HC   C3   HC    179.974
  35   26   36   HC   C3   HC     90.000
   9   27   37   O3   C3   HC     90.000
   9   27   38   O3   C3   HC    179.974
   9   27   39   O3   C3   HC     89.998
  37   27   38   HC   C3   HC     89.991
  37   27   39   HC   C3   HC    179.974
  38   27   39   HC   C3   HC     90.011


TORSION ANGLES
   5    1   10   20      0.026
   5    1   10   28    179.974
   6    1   10   20    179.974
   6    1   10   28      0.026
  15    1   10   20    179.974
  15    1   10   28      0.026
   5    1   15   11      0.026
   5    1   15   16    179.974
   6    1   15   11    179.974
   6    1   15   16      0.026
  10    1   15   11    179.974
  10    1   15   16      0.026
  26    8   23   13    179.974
  26    8   23   25      0.026
  23    8   26   34      0.026
  23    8   26   35    179.974
  23    8   26   36    179.974
  27    9   24   14    179.974
  27    9   24   25      0.026
  24    9   27   37    179.974
  24    9   27   38    179.974
  24    9   27   39      0.026
   1   10   20    7      0.026
   1   10   20   12    179.974
  28   10   20    7    179.974
  28   10   20   12      0.026
  21   11   15    1    179.974
  21   11   15   16      0.026
  15   11   21   19      0.026
  15   11   21   31    179.974
  22   12   20    7      0.026
  22   12   20   10    179.974
  32   12   20    7    179.974
  32   12   20   10      0.026
  20   12   22   13    179.974
  20   12   22   14      0.026
  32   12   22   13      0.026
  32   12   22   14    179.974
  23   13   22   12    179.974
  23   13   22   14      0.026
  22   13   23    8    179.974
  22   13   23   25      0.026
  24   14   22   12    179.974
  24   14   22   13      0.026
  22   14   24    9    179.974
  22   14   24   25      0.026
   1   15   16   17    179.974
   1   15   16   18      0.026
  11   15   16   17      0.026
  11   15   16   18    179.974
  15   16   17   19      0.026
  15   16   17   29    179.974
  18   16   17   19    179.974
  18   16   17   29      0.026
  15   16   18    2      0.026
  15   16   18    3    179.974
  15   16   18    4      0.026
  17   16   18    2    179.974
  17   16   18    3      0.026
  17   16   18    4    179.974
  16   17   19   21      0.026
  16   17   19   30    179.974
  29   17   19   21    179.974
  29   17   19   30      0.026
  17   19   21   11      0.026
  17   19   21   31    179.974
  30   19   21   11    179.974
  30   19   21   31      0.026
   8   23   25   24    179.974
   8   23   25   33      0.026
  13   23   25   24      0.026
  13   23   25   33    179.974
   9   24   25   23    179.974
   9   24   25   33      0.026
  14   24   25   23      0.026
  14   24   25   33    179.974