Compound 12
  CheckMol                        TMF02:r0:m0
MF=C7H8O3S MW=172.20
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -1.2878   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -1.2878   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    0.7679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.7679   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6228    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.0354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2760    2.2802   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8633    0.8034   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5637    3.0481   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8515    2.3156   -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
  4  6  1  0  0  0  0
  5  7 02  0  1  0  0
  5  8 01  0  1  0  0
  7  9 01  0  1  0  0
  8 10 02  0  1  0  0
  9 11 02  0  1  0  0
 10 11 01  0  1  0  0
M  END

2D Structure

Methyl Benzene Sulphonate

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Chemical Name - Methyl Benzene Sulphonate
Mol Weight - 172.204
Smiles - COS(c1ccccc1)(=O)=O

Property Name	Property Value
Mol Name	Methyl Benzene Sulphonate
Molweight	172.204
Monoisotopic Mass	172.019415
Clogp	0.87
Clogs	-0.777
H Acceptors	3
Total Surface Area	124.1
Relative Psa	0.31088
Polar Surface Area	51.75
Druglikeness	-6.7712
Mutagenic	low
Tumorigenic	high
Reproductive Effective	low
Irritant	high
Shape Index	0.63636
Molecular Flexibility	0.57021
Molecular Complexity	0.64378
Fragments	1
Non H Atoms	11
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	3
Smiles	COS(c1ccccc1)(=O)=O

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1 — Methyl Benzene Sulphonate | 2 — Methyl Benzene Sulphonate