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Hydrothyol potassium S-(2,5-dihydroxyphenyl) thiosulfate
Hydrothyol
potassium S-(2,5-dihydroxyphenyl) thiosulfate ID: BBC/477
CAS:88891-36-5
Supplier:Aronis

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SMILES:c1cc(cc(c1O)SS(=O)(=O)[O-])O.[K+]	
FORMULA: C6H5KO5S2
MASS: 260.3292
EXACT MASS: 259.9215469
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4309     0.8254     0.0000 
   C   4    1.6520     1.4312     0.8271     0.0000 
   C   5    1.4273     1.6525     1.4340     0.8305     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4327     0.8242     0.0000 
   O   7    1.4288     2.1854     2.4780     2.1855     1.4257     0.8250 
   O   8    2.1850     1.4293     0.8250     1.4307     2.1885     2.4780 
   S   9    2.1897     2.4868     2.1966     1.4416     0.8343     1.4366 
   S  10    2.4819     2.9864     2.8722     2.1967     1.4382     1.6590 
   O  11    2.9861     3.6119     3.6137     2.9917     2.1951     2.1967 
   O  12    3.2243     3.6272     3.3621     2.5871     1.9851     2.4102 
   O  13    1.8177     2.4620     2.5635     2.0808     1.2520     1.0348 
   K  14    4.0697     4.0345     3.3757     2.6070     2.6665     3.4635 

              O   7      O   8      S   9      S  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.3030     0.0000 
   S   9    1.6501     2.8723     0.0000 
   S  10    1.4302     3.6112     0.8277     0.0000 
   O  11    1.6592     4.3836     1.6554     0.8277     0.0000 
   O  12    2.2582     4.0119     1.1674     0.8281     1.1705     0.0000 
   O  13    0.6053     3.3709     1.1721     0.8249     1.1687     1.6530 
   K  14    3.7845     3.6259     2.1346     2.6343     3.2669     2.1229 

              O  13      K  14
              ----------------------
   O  13    0.0000 
   K  14    3.2752     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   O   7    0.0000000000
   O   8    0.0000000000
   S   9    0.0000000000
   S  10    0.0000000000
   O  11   -0.3300000000
   O  12   -0.3300000000
   O  13   -0.3300000000
   K  14    0.0000000000


BOND ANGLES
   2    1    6  Car  Car  Car    120.184
   1    2    3  Car  Car  Car    119.930
   2    3    8  Car  Car   O3    119.993
   2    3    4  Car  Car  Car    120.012
   4    3    8  Car  Car   O3    119.995
   3    4    5  Car  Car  Car    119.788
   4    5    9  Car  Car   S3    119.986
   6    5    9  Car  Car   S3    120.052
   4    5    6  Car  Car  Car    119.962
   5    6    7  Car  Car   O3    119.651
   1    6    7  Car  Car   O3    120.226
   1    6    5  Car  Car  Car    120.123
   5    9   10  Car   S3  Sac    119.847
   9   10   11   S3  Sac   O2    179.640
   9   10   12   S3  Sac   O-     89.668
   9   10   13   S3  Sac   O2     90.346
  11   10   12   O2  Sac   O-     89.972
  11   10   13   O2  Sac   O2     90.014
  12   10   13   O-  Sac   O2    179.974


TORSION ANGLES
   1    2    3    8    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   8    3    4    5    179.974
   4    5    9   10    179.974
   6    5    9   10      0.026
   6    1    2    3      0.026
   5    9   10   11    179.974
   5    9   10   12    179.974
   5    9   10   13      0.026
   3    4    5    9    179.974
   3    4    5    6      0.026
   9    5    6    7      0.026
   9    5    6    1    179.974
   4    5    6    7    179.974
   4    5    6    1      0.026
   7    6    1    2    179.974
   5    6    1    2      0.026