Chem Para Toluene Sulfonic Acid

Compound 34
  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
   -0.7583    1.3152   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -1.2915   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -0.7346   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    0.7583   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2796    2.2749   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5830    0.0237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5711    3.0332   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8745    0.7820   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8626    2.2868   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1541    3.0451   -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
  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
 10 11  1  0  0  0  0
  9 10 01  0  1  0  0
M  END

Para Toluene Sulfonic Acid

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Chemical Name - Para Toluene Sulfonic Acid
Mol Weight - 172.204
Smiles - Cc(cc1)ccc1S(O)(=O)=O

Property Name	Property Value
Mol Name	Para Toluene Sulfonic Acid
Molweight	172.204
Monoisotopic Mass	172.019415
Clogp	-0.2258
Clogs	-0.566
H Acceptors	3
H Donors	1
Total Surface Area	120.45
Relative Psa	0.34604
Polar Surface Area	62.75
Druglikeness	-11.132
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.63636
Molecular Flexibility	0.47198
Molecular Complexity	0.64378
Fragments	1
Non H Atoms	11
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	3
Acidic Oxygens	1
Smiles	Cc(cc1)ccc1S(O)(=O)=O
InChIKey

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Para Toluene Sulfonic Acid