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sodium 7-hydroxynaphthalene-2-sulfonate
sodium 7-hydroxynaphthalene-2-sulfonate ID: AN-43758
CAS:135-55-7
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)([O-])c1cc2c(cc1)ccc(O)c2.[Na+]	23667647
FORMULA: C10H7NaO4S
MASS: 246.2149
EXACT MASS: 245.9962740
INTERATOMIC DISTANCES

              S   1     Na   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
  Na   2    1.7320     0.0000 
   O   3    1.0000     1.0000     0.0000 
   O   4    5.2623     6.9942     6.1466     0.0000 
   O   5    1.0000     1.5059     1.4142     5.8306     0.0000 
   O   6    1.0000     2.3941     1.4142     4.8360     2.0000     0.0000 
   C   7    2.6458     4.3589     3.6055     2.7152     3.1196     2.5036 
   C   8    3.0000     4.5826     4.0000     3.0693     3.1623     3.1623 
   C   9    1.0001     2.6458     2.0000     4.4272     1.4143     1.4142 
   C  10    1.7321     3.4641     2.6458     3.5302     2.3942     1.5060 
   C  11    2.6458     4.0000     3.6056     4.0693     2.5036     3.1196 
   C  12    1.7321     3.0000     2.6458     4.6528     1.5060     2.3942 
   C  13    3.4923     5.2242     4.3829     1.7701     4.0924     3.1054 
   C  14    4.0416     5.6063     5.0416     2.7151     4.1596     4.1673 
   C  15    4.4241     6.1488     5.3544     1.0000     4.9133     4.1237 
   C  16    4.6536     6.3159     5.6387     1.7702     4.9417     4.5708 
   H  17    1.8397     3.5191     2.6009     3.5800     2.6815     1.2564 
   H  18    3.1408     4.3433     4.0601     4.4106     2.8388     3.6973 
   H  19    1.8397     2.7430     2.6008     5.2631     1.2564     2.6815 
   H  20    3.5458     5.2578     4.3536     1.8858     4.2652     2.9924 
   H  21    4.3808     5.8535     5.3742     3.2148     4.3679     4.6157 
   H  22    5.2634     6.9133     6.2515     1.8859     5.5193     5.1907 
   H  23    5.8072     7.5376     6.7122     0.6200     6.3271     5.4236 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     2.0000     0.0000 
   C  10    1.0000     1.7320     1.0000     0.0000 
   C  11    1.7320     1.0000     1.7320     2.0000     0.0000 
   C  12    2.0000     1.7320     1.0000     1.7320     1.0000     0.0000 
   C  13    1.0417     1.7761     2.6799     1.7603     2.6903     3.0416 
   C  14    1.7760     1.0416     3.0415     2.6902     1.7603     2.6799 
   C  15    1.8001     2.0693     3.5321     2.7087     3.0693     3.6766 
   C  16    2.0693     1.8001     3.6766     3.0693     2.7087     3.5321 
   H  17    1.4158     2.2901     1.4158     0.6200     2.6200     2.2901 
   H  18    2.2901     1.4158     2.2901     2.6200     0.6200     1.4158 
   H  19    2.6200     2.2901     1.4158     2.2901     1.4158     0.6201 
   H  20    1.4559     2.3300     2.8620     1.8710     3.1811     3.3912 
   H  21    2.3300     1.4559     3.3912     3.1811     1.8710     2.8620 
   H  22    2.6893     2.3594     4.2806     3.6893     3.2062     4.0814 
   H  23    3.2095     3.4254     4.9389     4.0781     4.4154     5.0819 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0693     0.0000 
   C  15    1.0416     1.8000     0.0000 
   C  16    1.8001     1.0416     1.0416     0.0000 
   H  17    1.8548     3.1850     2.8837     3.4191     0.0000 
   H  18    3.1851     1.8548     3.4191     2.8837     3.2400     0.0000 
   H  19    3.6616     3.1710     4.2811     4.0793     2.8059     1.6200 
   H  20    0.6199     2.6892     1.4558     2.3593     1.7531     3.7142 
   H  21    2.6893     0.6200     2.3593     1.4558     3.7142     1.7531 
   H  22    2.3594     1.4558     1.4559     0.6201     4.0334     3.2971 
   H  23    2.3301     2.8971     1.4157     1.8698     4.1674     4.6913 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    4.0042     0.0000 
   H  21    3.2669     3.3092     0.0000 
   H  22    4.6049     2.8788     1.6658     0.0000 
   H  23    5.6801     2.4983     3.3139     1.7749     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
  Na   2    0.0000000000
   O   3   -1.0000000000
   O   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000


BOND ANGLES
   3    1    5   O-  Sac   O2     90.000
   3    1    6   O-  Sac   O2     90.000
   3    1    9   O-  Sac  Car    179.974
   5    1    6   O2  Sac   O2    179.974
   5    1    9   O2  Sac  Car     90.003
   6    1    9   O2  Sac  Car     89.997
  15    4   23  Car   O3   HO    119.990
   8    7   10  Car  Car  Car    120.001
   8    7   13  Car  Car  Car    120.884
  10    7   13  Car  Car  Car    119.116
   7    8   11  Car  Car  Car    120.001
   7    8   14  Car  Car  Car    120.879
  11    8   14  Car  Car  Car    119.120
   1    9   10  Sac  Car  Car    120.001
   1    9   12  Sac  Car  Car    119.998
  10    9   12  Car  Car  Car    120.001
   7   10    9  Car  Car  Car    119.999
   7   10   17  Car  Car   HC    120.001
   9   10   17  Car  Car   HC    120.001
   8   11   12  Car  Car  Car    119.999
   8   11   18  Car  Car   HC    120.001
  12   11   18  Car  Car   HC    120.001
   9   12   11  Car  Car  Car    120.001
   9   12   19  Car  Car   HC    119.997
  11   12   19  Car  Car   HC    120.002
   7   13   15  Car  Car  Car    119.554
   7   13   20  Car  Car   HC    120.218
  15   13   20  Car  Car   HC    120.228
   8   14   16  Car  Car  Car    119.563
   8   14   21  Car  Car   HC    120.214
  16   14   21  Car  Car   HC    120.223
   4   15   13   O3  Car  Car    120.213
   4   15   16   O3  Car  Car    120.224
  13   15   16  Car  Car  Car    119.563
  14   16   15  Car  Car  Car    119.558
  14   16   22  Car  Car   HC    120.222
  15   16   22  Car  Car   HC    120.221


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