Chem 1 Heptane Sulphonic Acid Sodium Salt

Compound 28
  CheckMol                        TMF02:r0:m0
MF=C7H17NaO3S MW=204.26
 12 10  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    1.4261   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -1.4038   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.5014   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    0.5237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.4345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    0.0891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -0.8690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   -0.3454   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543   -1.3036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582   -0.7799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -0.4457   -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
M  CHG  1   4  -1
M  CHG  1  12   1
M  END

1-Heptane Sulphonic Acid Sodium Salt

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Chemical Name - 1-Heptane Sulphonic Acid Sodium Salt
Mol Weight - 179.259
Smiles - CCCCCCCS([O-])(=O)=O.[Na+]

Property Name	Property Value
Mol Name	1-Heptane Sulphonic Acid Sodium Salt
Molweight	179.259
Monoisotopic Mass	179.07419
Clogp	-0.2987
Clogs	-1.558
H Acceptors	3
Total Surface Area	144.43
Relative Psa	0.29675
Polar Surface Area	65.58
Druglikeness	-31.541
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.81818
Molecular Flexibility	0.59777
Molecular Complexity	0.46052
Fragments	2
Non H Atoms	11
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	6
Sp3 Atoms	9
Symmetric Atoms	1
Acidic Oxygens	1
Smiles	CCCCCCCS([O-])(=O)=O.[Na+]
InChIKey	InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1
InChI	REFMEZARFCPESH-UHFFFAOYSA-M

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1 - 1-Heptane Sulphonic Acid Sodium Salt
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1-Heptane Sulphonic Acid Sodium Salt