Chem 1 Octane Sulphonic Acid Sodium Salt

Compound 34
  CheckMol                        TMF02:r0:m0
MF=C8H19NaO3S MW=218.29
 13 11  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    1.3160   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2955   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -0.7403   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.7608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    0.7814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    0.0411   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    0.8020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    0.0617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0684    0.8225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639    0.0823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -0.6580   -0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1   4  -1
M  CHG  1  13   1
M  END

1-Octane Sulphonic Acid Sodium Salt

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Chemical Name - 1-Octane Sulphonic Acid Sodium Salt
Mol Weight - 193.286
Smiles - CCCCCCCCS([O-])(=O)=O.[Na+]

Property Name	Property Value
Mol Name	1-Octane Sulphonic Acid Sodium Salt
Molweight	193.286
Monoisotopic Mass	193.08984
Clogp	0.1557
Clogs	-1.828
H Acceptors	3
Total Surface Area	158.19
Relative Psa	0.27094
Polar Surface Area	65.58
Druglikeness	-34.411
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.83333
Molecular Flexibility	0.58022
Molecular Complexity	0.47958
Fragments	2
Non H Atoms	12
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	7
Sp3 Atoms	10
Symmetric Atoms	1
Acidic Oxygens	1
Smiles	CCCCCCCCS([O-])(=O)=O.[Na+]
InChIKey	InChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
InChI	HRQDCDQDOPSGBR-UHFFFAOYSA-M

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1 - 1-Octane Sulphonic Acid Sodium Salt
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1-Octane Sulphonic Acid Sodium Salt