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6-Quinolinesulfonic acid
6-Quinolinesulfonic acid ID: API-33479
CAS:65433-95-6
Supplier:APIchem

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SMILES:S(=O)(=O)(O)c1cc2c(nccc2)cc1	ChemMol.com
FORMULA: C9H7NO3S
MASS: 209.2218
EXACT MASS: 209.0146641
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0001     0.0000 
   O   3    1.0000     1.4142     0.0000 
   O   4    1.0000     1.4143     2.0000     0.0000 
   N   5    4.0415     5.0416     4.1595     4.1672     0.0000 
   C   6    2.6457     3.6055     3.1195     2.5035     1.7760     0.0000 
   C   7    1.0000     2.0000     1.4142     1.4142     3.0415     1.7320 
   C   8    2.9999     4.0000     3.1622     3.1622     1.0416     1.0000 
   C   9    1.7320     2.6458     2.3941     1.5059     2.6902     1.0000 
   C  10    1.7320     2.6458     1.5060     2.3941     2.6799     2.0000 
   C  11    2.6457     3.6056     2.5036     3.1196     1.7603     1.7320 
   C  12    3.4922     4.3829     4.0923     3.1053     2.0693     1.0417 
   C  13    4.4240     5.3544     4.9132     4.1236     1.8000     1.8001 
   C  14    4.6535     5.6387     4.9416     4.5707     1.0416     2.0693 
   H  15    1.8396     2.6009     2.6814     1.2563     3.1850     1.4158 
   H  16    1.8397     2.6008     1.2563     2.6815     3.1710     2.6200 
   H  17    3.1407     4.0601     2.8387     3.6973     1.8548     2.2901 
   H  18    3.5457     4.3536     4.2651     2.9923     2.6892     1.4559 
   H  19    4.9366     5.8381     5.4786     4.5526     2.3593     2.3594 
   H  20    5.2633     6.2515     5.5192     5.1906     1.4558     2.6893 
   H  21    1.4158     0.6200     1.3894     2.0195     5.3768     4.0601 

              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    1.0000     1.7320     1.7320     0.0000 
   C  11    1.7320     1.0000     2.0000     1.0000     0.0000 
   C  12    2.6799     1.7761     1.7603     3.0416     2.6903     0.0000 
   C  13    3.5321     2.0693     2.7087     3.6766     3.0693     1.0416 
   C  14    3.6766     1.8001     3.0693     3.5321     2.7087     1.8001 
   H  15    1.4158     2.2901     0.6200     2.2901     2.6200     1.8548 
   H  16    1.4158     2.2901     2.2901     0.6201     1.4158     3.6616 
   H  17    2.2901     1.4158     2.6200     1.4158     0.6200     3.1851 
   H  18    2.8620     2.3300     1.8710     3.3912     3.1811     0.6199 
   H  19    4.0814     2.6893     3.2062     4.2806     3.6893     1.4559 
   H  20    4.2806     2.3594     3.6893     4.0814     3.2062     2.3594 
   H  21    2.3716     4.3433     3.1408     2.8292     3.8242     4.8975 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   H  15    2.8837     3.4191     0.0000 
   H  16    4.2811     4.0793     2.8059     0.0000 
   H  17    3.4191     2.8837     3.2400     1.6200     0.0000 
   H  18    1.4558     2.3593     1.7531     4.0042     3.7142     0.0000 
   H  19    0.6201     1.4559     3.2971     4.8891     4.0334     1.6658 
   H  20    1.4559     0.6201     4.0334     4.6049     3.2971     2.8788 
   H  21    5.8395     6.0480     3.1644     2.6457     4.2100     4.9098 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.6658     0.0000 
   H  21    6.3469     6.6519     0.0000 



ATOMIC CHARGES
   S   1    0.1096045502
   O   2   -0.2497749067
   O   3   -0.1420906727
   O   4   -0.1420906727
   N   5   -0.2549743454
   C   6    0.0022638556
   C   7    0.1175390335
   C   8    0.0710721537
   C   9   -0.0252157114
   C  10   -0.0323580783
   C  11   -0.0338631423
   C  12   -0.0510797403
   C  13   -0.0429974284
   C  14    0.0282724497
   H  15    0.0643829923
   H  16    0.0637934456
   H  17    0.0639450666
   H  18    0.0624554846
   H  19    0.0632832910
   H  20    0.0829559094
   H  21    0.2448764659


BOND ANGLES
   2    1    3   O3  So2   O2     89.997
   2    1    4   O3  So2   O2     90.003
   2    1    7   O3  So2  Car    179.974
   3    1    4   O2  So2   O2    179.974
   3    1    7   O2  So2  Car     90.000
   4    1    7   O2  So2  Car     90.000
   1    2   21  So2   O3   HO    120.000
   8    5   14  Car  Nar  Car    119.563
   8    6    9  Car  Car  Car    120.001
   8    6   12  Car  Car  Car    120.884
   9    6   12  Car  Car  Car    119.116
   1    7    9  So2  Car  Car    119.999
   1    7   10  So2  Car  Car    120.001
   9    7   10  Car  Car  Car    120.001
   5    8    6  Nar  Car  Car    120.879
   5    8   11  Nar  Car  Car    119.120
   6    8   11  Car  Car  Car    120.001
   6    9    7  Car  Car  Car    119.999
   6    9   15  Car  Car   HC    120.001
   7    9   15  Car  Car   HC    120.001
   7   10   11  Car  Car  Car    120.001
   7   10   16  Car  Car   HC    119.997
  11   10   16  Car  Car   HC    120.002
   8   11   10  Car  Car  Car    119.999
   8   11   17  Car  Car   HC    120.001
  10   11   17  Car  Car   HC    120.001
   6   12   13  Car  Car  Car    119.554
   6   12   18  Car  Car   HC    120.218
  13   12   18  Car  Car   HC    120.228
  12   13   14  Car  Car  Car    119.563
  12   13   19  Car  Car   HC    120.217
  14   13   19  Car  Car   HC    120.221
   5   14   13  Nar  Car  Car    119.558
   5   14   20  Nar  Car   HC    120.222
  13   14   20  Car  Car   HC    120.221


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