Compound 27
  CheckMol                        TMF02:r0:m0
MF=C6H6O3S MW=158.17
 10 10  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    1.3134   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -1.2898   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -0.7336   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    0.7573   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5795    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2779    2.2719   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8693    0.7691   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5677    3.0292   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8575    2.2837   -0.0000 C   0 00  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 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
  9 10 01  0  1  0  0
M  END

2D Structure

BENZENE SULPHONIC ACID

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Chemical Name - BENZENE SULPHONIC ACID
Mol Weight - 158.177
Smiles - OS(c1ccccc1)(=O)=O

Property Name	Property Value
Mol Name	BENZENE SULPHONIC ACID
Molweight	158.177
Monoisotopic Mass	158.003765
Clogp	-0.5697
Clogs	-0.222
H Acceptors	3
H Donors	1
Total Surface Area	108.19
Relative Psa	0.38525
Polar Surface Area	62.75
Druglikeness	-7.3568
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.6
Molecular Flexibility	0.50014
Molecular Complexity	0.59915
Fragments	1
Non H Atoms	10
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Symmetric Atoms	3
Acidic Oxygens	1
Smiles	OS(c1ccccc1)(=O)=O
InChIKey

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