Chem Methyl Para Toluene Sulphonate

Compound 13
  CheckMol                        TMF02:r0:m0
MF=C8H10O3S MW=186.23
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.2891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -1.2891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    0.7569   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    0.7569   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6255    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    2.2707   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5782    0.0237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5664    3.0394   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8673    0.7924   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8555    2.3062   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0631   -0.0000 C   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
  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
 11 12  1  0  0  0  0
 10 11 01  0  1  0  0
M  END

Methyl Para Toluene Sulphonate

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Chemical Name - Methyl Para Toluene Sulphonate
Mol Weight - 186.23
Smiles - Cc(cc1)ccc1S(OC)(=O)=O

Property Name	Property Value
Mol Name	Methyl Para Toluene Sulphonate
Molweight	186.23
Monoisotopic Mass	186.035065
Clogp	1.2139
Clogs	-1.121
H Acceptors	3
Total Surface Area	136.36
Relative Psa	0.28293
Polar Surface Area	51.75
Druglikeness	-12.123
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	high
Shape Index	0.66667
Molecular Flexibility	0.545
Molecular Complexity	0.60182
Fragments	1
Non H Atoms	12
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Symmetric Atoms	3
Smiles	Cc(cc1)ccc1S(OC)(=O)=O

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Methyl Para Toluene Sulphonate