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Chlorophenol red
Chlorophenol red ID: CHB83119
CAS:4430-20-0
Supplier:ChemiK Co.,Ltd.

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SMILES:C1(O[S](=O)(=O)(c2ccccc12)Cl)(c1cc(c(O)cc1)Cl)c1ccc(O)cc1	
FORMULA: C19H13Cl2O5S
MASS: 424.2745
EXACT MASS: 422.9860749
INTERATOMIC DISTANCES

              C   1      O   2      S   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.5407     0.0000 
   S   3    0.8749     0.5407     0.0000 
   O   4    1.0981     0.5651     0.5408     0.0000 
   O   5    1.3992     0.9637     0.5408     0.5651     0.0000 
   C   6    0.8749     0.8749     0.5408     1.0782     0.9636     0.0000 
   C   7    1.3865     1.4084     0.9880     1.5168     1.2210     0.5408 
   C   8    1.6143     1.7893     1.4605     2.0009     1.7556     0.9366 
   C   9    1.4605     1.7892     1.6143     2.1373     2.0277     1.0815 
   C  10    0.9880     1.4083     1.3865     1.8520     1.8840     0.9366 
   C  11    0.5408     0.8749     0.8749     1.3142     1.3992     0.5407 
   C  12    0.5408     1.0755     1.3865     1.6375     1.9226     1.2373 
   C  13    0.9367     1.4605     1.6144     1.9873     2.1490     1.2817 
   C  14    1.4308     1.9684     2.1542     2.5104     2.6896     1.8126 
   C  15    1.6223     2.1541     2.4475     2.7178     2.9879     2.1946 
   O  16    2.1630     2.6942     2.9836     3.2583     3.5243     2.7086 
   C  17    1.4307     1.9141     2.3036     2.4736     2.8295     2.1691 
   C  18    0.9366     1.3864     1.8091     1.9407     2.3217     1.7499 
   C  19    0.5408     0.7236     1.2373     1.2317     1.6867     1.3865 
   C  20    0.9367     1.2576     1.7499     1.7719     2.2209     1.8091 
   C  21    1.4307     1.6401     2.1690     2.0803     2.5878     2.3036 
   C  22    1.6223     1.6555     2.1947     1.9732     2.5247     2.4476 
   O  23    2.1630     2.1740     2.7086     2.4411     3.0025     2.9836 
   C  24    1.4307     1.2972     1.8126     1.5070     2.0704     2.1541 
   C  25    0.9366     0.7578     1.2817     1.0405     1.5881     1.6143 
  Cl  26    1.8733     2.3933     2.4902     2.9064     3.0055     2.0675 
  Cl  27    1.3142     1.0782     0.5408     0.9637     0.5651     0.5651 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5408     0.0000 
   C   9    0.9366     0.5407     0.0000 
   C  10    1.0815     0.9366     0.5408     0.0000 
   C  11    0.9366     1.0815     0.9366     0.5408     0.0000 
   C  12    1.6580     1.7203     1.3972     0.8569     0.7236     0.0000 
   C  13    1.5452     1.4366     0.9977     0.5006     0.7579     0.5408 
   C  14    2.0228     1.8152     1.3008     0.9413     1.2973     0.9366 
   C  15    2.4813     2.3283     1.8290     1.4160     1.6555     1.0815 
   O  16    2.9560     2.7439     2.2179     1.8755     2.1740     1.6222 
   C  17    2.5531     2.5133     2.0741     1.5776     1.6402     0.9366 
   C  18    2.1942     2.2552     1.8989     1.3614     1.2577     0.5408 
   C  19    1.9142     2.1541     1.9684     1.4605     1.0756     0.7237 
   C  20    2.3037     2.4476     2.1542     1.6144     1.3866     0.7579 
   C  21    2.8153     2.9836     2.6943     2.1541     1.9142     1.2973 
   C  22    2.9836     3.2346     3.0187     2.4902     2.1542     1.6556 
   O  23    3.5211     3.7751     3.5509     3.0187     2.6943     2.1741 
   C  24    2.6943     3.0187     2.8891     2.3933     1.9684     1.6402 
   C  25    2.1541     2.4902     2.3933     1.9220     1.4605     1.2577 
  Cl  26    2.1465     1.8101     1.2698     1.1312     1.6158     1.4307 
  Cl  27    0.6619     1.2015     1.5265     1.4871     1.0982     1.7588 

              C  13      C  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.5407     0.0000 
   C  15    0.9365     0.5407     0.0000 
   O  16    1.4306     0.9365     0.5407     0.0000 
   C  17    1.0815     0.9366     0.5408     0.9366     0.0000 
   C  18    0.9366     1.0815     0.9366     1.4307     0.5408     0.0000 
   C  19    1.2577     1.6402     1.6555     2.1740     1.2972     0.7578 
   C  20    1.2535     1.4647     1.3126     1.7816     0.8520     0.3894 
   C  21    1.7756     1.9147     1.6460     2.0247     1.1132     0.8520 
   C  22    2.1783     2.3940     2.1710     2.5645     1.6459     1.3125 
   O  23    2.6840     2.8511     2.5646     2.8947     2.0247     1.7816 
   C  24    2.1808     2.5052     2.3940     2.8511     1.9147     1.4647 
   C  25    1.7816     2.1808     2.1783     2.6840     1.7756     1.2534 
  Cl  26    0.9366     0.5408     0.9366     1.0815     1.4307     1.6223 
  Cl  27    1.8465     2.3776     2.7533     3.2713     2.6954     2.2409 

              C  19      C  20      C  21      C  22      O  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.5408     0.0000 
   C  21    0.9366     0.5407     0.0000 
   C  22    1.0815     0.9366     0.5407     0.0000 
   O  23    1.6222     1.4307     0.9366     0.5407     0.0000 
   C  24    0.9366     1.0815     0.9366     0.5408     0.9366     0.0000 
   C  25    0.5408     0.9367     1.0815     0.9367     1.4307     0.5408 
  Cl  26    2.1507     2.0049     2.4522     2.9348     3.3888     3.0362 
  Cl  27    1.7486     2.2366     2.6851     2.7337     3.2493     2.3512 

              C  25     Cl  26     Cl  27
              ---------------------------------
   C  25    0.0000 
  Cl  26    2.6880     0.0000 
  Cl  27    1.8222     2.6165     0.0000 



ATOMIC CHARGES
   C   1    0.1776745667
   O   2   -0.2181711308
   S   3    0.0751862308
   O   4   -0.1482573648
   O   5   -0.1482573648
   C   6    0.1257062382
   C   7    0.0201797453
   C   8    0.0013697372
   C   9   -0.0001443674
   C  10    0.0000394438
   C  11    0.0311475959
   C  12    0.0131400596
   C  13    0.0133183780
   C  14    0.0962661026
   C  15    0.2061222237
   O  16   -0.2856668608
   C  17    0.0426907004
   C  18    0.0020262468
   C  19    0.0123009984
   C  20    0.0019710399
   C  21    0.0418026766
   C  22    0.1957277441
   O  23   -0.2865704758
   C  24    0.0418026766
   C  25    0.0019710399
  Cl  26   -0.0789184589
  Cl  27    0.0655425785


BOND ANGLES
   2    1   11   O3   C3  Car    108.002
   2    1   12   O3   C3  Car    168.005
   2    1   19   O3   C3  Car     84.002
  11    1   12  Car   C3  Car     83.994
  11    1   19  Car   C3  Car    167.997
  12    1   19  Car   C3  Car     84.003
   1    2    3   C3   O3   S3    108.004
   2    3    4   O3   S3   O2     63.006
   2    3    5   O3   S3   O2    126.006
   2    3    6   O3   S3  Car    107.995
   2    3   27   O3   S3   Cl    170.995
   4    3    5   O2   S3   O2     63.000
   4    3    6   O2   S3  Car    171.001
   4    3   27   O2   S3   Cl    125.999
   5    3    6   O2   S3  Car    125.999
   5    3   27   O2   S3   Cl     62.999
   6    3   27  Car   S3   Cl     62.999
   3    6    7   S3  Car  Car    131.998
   3    6   11   S3  Car  Car    107.999
   7    6   11  Car  Car  Car    120.002
   6    7    8  Car  Car  Car    119.995
   7    8    9  Car  Car  Car    120.002
   8    9   10  Car  Car  Car    120.002
   9   10   11  Car  Car  Car    119.995
   6   11   10  Car  Car  Car    120.002
   1   11   10   C3  Car  Car    131.998
   1   11    6   C3  Car  Car    107.999
   1   12   13   C3  Car  Car    120.013
   1   12   18   C3  Car  Car    119.991
  13   12   18  Car  Car  Car    119.995
  12   13   14  Car  Car  Car    120.004
  13   14   15  Car  Car  Car    120.003
  13   14   26  Car  Car   Cl    119.993
  15   14   26  Car  Car   Cl    120.004
  14   15   16  Car  Car   O3    120.003
  14   15   17  Car  Car  Car    120.004
  16   15   17   O3  Car  Car    119.993
  15   17   18  Car  Car  Car    120.003
  12   18   17  Car  Car  Car    119.991
   1   19   20   C3  Car  Car    120.002
   1   19   25   C3  Car  Car    119.995
  20   19   25  Car  Car  Car    120.002
  19   20   21  Car  Car  Car    119.993
  20   21   22  Car  Car  Car    120.013
  21   22   23  Car  Car   O3    120.013
  21   22   24  Car  Car  Car    119.993
  23   22   24   O3  Car  Car    119.993
  22   24   25  Car  Car  Car    120.002
  19   25   24  Car  Car  Car    119.995


TORSION ANGLES
  11    1    2    3      0.026
  12    1    2    3    179.974
  19    1    2    3    179.974
   1    2    3    4    179.974
   1    2    3    5    179.974
   1    2    3    6      0.026
   1    2    3   27      0.026
   2    3    6    7    179.974
   2    3    6   11      0.026
   4    3    6    7    179.974
   4    3    6   11      0.026
   5    3    6    7      0.026
   5    3    6   11    179.974
  27    3    6    7      0.026
  27    3    6   11    179.974
   3    6    7    8    179.974
  11    6    7    8      0.026
   6    7    8    9      0.026
   7    8    9   10      0.026
   8    9   10   11      0.026
   9   10   11    6      0.026
   9   10   11    1    179.974
   3    6   11   10    179.974
   3    6   11    1      0.026
   7    6   11   10      0.026
   7    6   11    1    179.974
   2    1   11   10    179.974
   2    1   11    6      0.026
  12    1   11   10      0.026
  12    1   11    6    179.974
  19    1   11   10      0.026
  19    1   11    6    179.974
   2    1   12   13    179.974
   2    1   12   18      0.026
  11    1   12   13      0.026
  11    1   12   18    179.974
  19    1   12   13    179.974
  19    1   12   18      0.026
   1   12   13   14    179.974
  18   12   13   14      0.026
  12   13   14   15      0.026
  12   13   14   26    179.974
  13   14   15   16    179.974
  13   14   15   17      0.026
  26   14   15   16      0.026
  26   14   15   17    179.974
  14   15   17   18      0.026
  16   15   17   18    179.974
  15   17   18   12      0.026
   1   12   18   17    179.974
  13   12   18   17      0.026
   2    1   19   20    179.974
   2    1   19   25      0.026
  11    1   19   20      0.026
  11    1   19   25    179.974
  12    1   19   20      0.026
  12    1   19   25    179.974
   1   19   20   21    179.974
  25   19   20   21      0.026
  19   20   21   22      0.026
  20   21   22   23    179.974
  20   21   22   24      0.026
  21   22   24   25      0.026
  23   22   24   25    179.974
  22   24   25   19      0.026
   1   19   25   24    179.974
  20   19   25   24      0.026


CHIRAL ATOMS
  20   19   25   24      0.026