Sign In Join Free

Products Information

Triflusal
Triflusal ID: API-39124
CAS:322-79-2
Supplier:APIchem

Get a quote


SMILES:FC(F)(F)c1cc(OC(=O)C)c(cc1)C(=O)O	ChemMol.com
FORMULA: C10H7F3O4
MASS: 248.1554
EXACT MASS: 248.0296434
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    4.3589     4.0576     3.0881     0.0000 
   O   5    5.5678     4.5020     4.8716     3.0000     0.0000 
   O   6    5.5677     4.8715     4.5020     1.7320     1.7321     0.0000 
   O   7    3.6055     3.8982     2.1918     1.7321     4.5826     3.4641 
   C   8    2.0000     1.4142     1.4143     2.6457     3.6055     3.6055 
   C   9    3.6056     3.1196     2.5036     1.0000     2.6458     2.0000 
   C  10    4.0000     3.1623     3.1623     1.7320     1.7321     1.7320 
   C  11    2.6458     2.3942     1.5060     1.7320     3.4641     2.9999 
   C  12    2.6458     1.5060     2.3942     3.0000     3.0000     3.4641 
   C  13    3.6055     2.5036     3.1196     2.6457     2.0000     2.6457 
   C  14    1.0000     1.0000     1.0000     3.4641     4.5826     4.5826 
   C  15    5.0000     4.1231     4.1231     2.0000     1.0001     1.0000 
   C  16    4.3589     4.3813     2.9672     1.0000     4.0000     2.6457 
   C  17    5.2915     5.3785     3.8823     1.7320     4.5826     2.9999 
   H  18    2.6008     2.6815     1.2564     1.8397     4.0131     3.3533 
   H  19    2.6009     1.2564     2.6815     3.6200     3.3533     4.0130 
   H  20    4.0602     2.8388     3.6974     3.1408     1.7732     2.8292 
   H  21    5.1222     5.3720     3.7098     2.1114     5.0675     3.5504 
   H  22    5.8809     5.9972     4.4680     2.2901     5.0104     3.3532 
   H  23    5.5256     5.4559     4.1413     1.5200     4.1339     2.4824 
   H  24    6.1810     5.1218     5.4495     3.3533     0.6200     1.8397 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    3.0000     2.0000     1.0000     0.0000 
   C  11    1.7321     1.0000     1.0000     1.7320     0.0000 
   C  12    3.4641     1.0000     2.0000     1.7320     1.7320     0.0000 
   C  13    3.6056     1.7320     1.7320     1.0000     2.0000     1.0000 
   C  14    3.0000     1.0001     2.6458     3.0000     1.7321     1.7321 
   C  15    3.6055     2.9999     1.7320     1.0000     2.6457     2.6457 
   C  16    1.0001     3.0000     1.7320     2.6457     2.0000     3.6055 
   C  17    1.7321     4.0000     2.6457     3.4641     3.0000     4.5826 
   H  18    1.2347     1.4158     1.4158     2.2901     0.6201     2.2901 
   H  19    4.0131     1.4158     2.6200     2.2901     2.2901     0.6200 
   H  20    4.2101     2.2901     2.2901     1.4158     2.6200     1.4158 
   H  21    1.5201     4.0478     2.9083     3.8121     3.0634     4.7390 
   H  22    2.2901     4.6200     3.2380     4.0130     3.6200     5.1927 
   H  23    2.1115     4.0478     2.5121     3.1995     3.0634     4.5067 
   H  24    5.0105     4.2100     3.1408     2.2901     4.0130     3.6200 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6458     0.0000 
   C  15    1.7320     4.0000     0.0000 
   C  16    3.4641     3.6056     2.9999     0.0000 
   C  17    4.3589     4.5826     3.6055     1.0000     0.0000 
   H  18    2.6200     1.8397     3.1408     1.7733     2.7431     0.0000 
   H  19    1.4158     1.8397     3.1407     4.2100     5.1927     2.8059 
   H  20    0.6201     3.1409     1.8397     4.0130     4.8708     3.2401 
   H  21    4.6402     4.5067     4.0750     1.1766     0.6200     2.6913 
   H  22    4.9340     5.1927     4.0600     1.6200     0.6200     3.3533 
   H  23    4.1517     4.7390     3.1879     1.1766     0.6200     2.9283 
   H  24    2.6200     5.1928     1.4158     4.3433     4.8212     4.5380 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    5.3313     5.1887     0.0000 
   H  22    5.8050     5.4271     0.8768     0.0000 
   H  23    5.1259     4.6147     1.2400     0.8768     0.0000 
   H  24    3.9665     2.3715     5.3469     5.1927     4.3206     0.0000 




ATOMIC CHARGES
   F   1   -0.1659009559
   F   2   -0.1659009559
   F   3   -0.1659009559
   O   4   -0.4251745964
   O   5   -0.4770418666
   O   6   -0.2449975056
   O   7   -0.2507340610
   C   8    0.0583198784
   C   9    0.1460959795
   C  10    0.1010679210
   C  11   -0.0067781339
   C  12   -0.0491127634
   C  13   -0.0436610931
   C  14    0.4175347291
   C  15    0.3403856881
   C  16    0.3092162192
   C  17    0.0336433232
   H  18    0.0659951361
   H  19    0.0623273299
   H  20    0.0626924635
   H  21    0.0341715262
   H  22    0.0341715262
   H  23    0.0341715262
   H  24    0.2954096409


BOND ANGLES
   9    4   16  Car   O3   C2    120.001
  15    5   24   C2   O3   HO    120.000
  11    8   12  Car  Car  Car    120.001
  11    8   14  Car  Car   C3    119.998
  12    8   14  Car  Car   C3    120.001
   4    9   10   O3  Car  Car    120.001
   4    9   11   O3  Car  Car    120.001
  10    9   11  Car  Car  Car    119.999
   9   10   13  Car  Car  Car    120.001
   9   10   15  Car  Car   C2    119.999
  13   10   15  Car  Car   C2    120.001
   8   11    9  Car  Car  Car    120.001
   8   11   18  Car  Car   HC    119.997
   9   11   18  Car  Car   HC    120.002
   8   12   13  Car  Car  Car    119.999
   8   12   19  Car  Car   HC    120.001
  13   12   19  Car  Car   HC    120.001
  10   13   12  Car  Car  Car    120.001
  10   13   20  Car  Car   HC    119.997
  12   13   20  Car  Car   HC    120.002
   1   14    2    F   C3    F     90.000
   1   14    3    F   C3    F     90.000
   1   14    8    F   C3  Car    179.974
   2   14    3    F   C3    F    179.974
   2   14    8    F   C3  Car     89.997
   3   14    8    F   C3  Car     90.003
   5   15    6   O3   C2   O2    119.998
   5   15   10   O3   C2  Car    120.001
   6   15   10   O2   C2  Car    120.001
   4   16    7   O3   C2   O2    120.001
   4   16   17   O3   C2   C3    120.001
   7   16   17   O2   C2   C3    119.998
  16   17   21   C2   C3   HC     90.000
  16   17   22   C2   C3   HC    179.974
  16   17   23   C2   C3   HC     90.000
  21   17   22   HC   C3   HC     90.000
  21   17   23   HC   C3   HC    179.974
  22   17   23   HC   C3   HC     90.000


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