Chem Pyridinium Paratoluene Sulphonate

Compound 41
  CheckMol                        TMF02:r0:m0
MF=C12H13NO3S MW=251.30
 17 17  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5138   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4901   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2234    1.3246   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2234   -1.2773   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7135    1.3364   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7135   -1.2654   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.4468    0.0473   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    0.0946   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6360    1.4074   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6360   -1.1945   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.1498    1.4192   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.1498   -1.1826   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.9067    0.1301   -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
 10 11  1  0  0  0  0
 12 13 02  0  1  0  0
 12 14 01  0  1  0  0
 13 15 01  0  1  0  0
 14 16 02  0  1  0  0
 15 17 02  0  1  0  0
  9 10 01  0  1  0  0
 16 17 01  0  1  0  0
M  CHG  1   4  -1
M  CHG  1  12   1
M  END

Pyridinium paratoluene sulphonate

₹ 0.00 0.00

Chemical Name - Pyridinium paratoluene sulphonate
Mol Weight - 171.196
Smiles - Cc(cc1)ccc1S([O-])(=O)=O.c1cc[nH+]cc1

Property Name	Property Value
Mol Name	Pyridinium paratoluene sulphonate
Molweight	171.196
Monoisotopic Mass	171.01159
Clogp	-1.4734
Clogs	-0.566
H Acceptors	3
Total Surface Area	121.63
Relative Psa	0.35238
Polar Surface Area	65.58
Druglikeness	-18.964
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.63636
Molecular Flexibility	0.47198
Molecular Complexity	0.64378
Fragments	2
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.c1cc[nH+]cc1
InChIKey	InChI=1S/C7H8O3S.C5H5N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-5H
InChI	ZDYVRSLAEXCVBX-UHFFFAOYSA-N

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Pyridinium paratoluene sulphonate