Chem 1 P Toluenesulfonylpyrrole 2 Carboxaldehyde Dsrpl

Compound 336
  CheckMol                        TMF02:r0:m0
MF=C12H11NO3S MW=249.28
 17 18  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.3121   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    1.3121   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -0.7447   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.7447   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6950   -0.1182   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4775   -2.2222   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5768    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2766   -2.2340   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7116   -1.2175   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.0142    1.3593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -2.5177   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8652   -0.7210   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5650   -2.9669   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.4562    1.8321   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -2.2104   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1418   -2.9551   -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 01  0  1  0  0
  4  7 01  0  1  0  0
  5  8 02  0  1  0  0
  5  9 01  0  1  0  0
  6 10 02  0  1  0  0
  6 11  1  0  0  0  0
  7 12 02  0  1  0  0
  8 13 01  0  1  0  0
  9 14 02  0  1  0  0
 11 15  2  0  0  0  0
 13 16 02  0  1  0  0
 16 17  1  0  0  0  0
 10 12 01  0  1  0  0
 14 16 01  0  1  0  0
M  END

1-(p-Toluenesulfonyl)pyrrole-2-carboxaldehyde

₹ 0.00 0.00

Chemical Name - 1-(p-Toluenesulfonyl)pyrrole-2-carboxaldehyde
Mol Weight - 249.289
Smiles - Cc(cc1)ccc1S(n1c(C=O)ccc1)(=O)=O

Property Name	Property Value
Mol Name	1-(p-Toluenesulfonyl)pyrrole-2-carboxaldehyde
Molweight	249.289
Monoisotopic Mass	249.045964
Clogp	0.9645
Clogs	-4.831
H Acceptors	4
Total Surface Area	182.6
Relative Psa	0.26555
Polar Surface Area	64.52
Druglikeness	-6.5029
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.58824
Molecular Flexibility	0.48714
Molecular Complexity	0.72141
Fragments	1
Non H Atoms	17
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	2
Symmetric Atoms	3
Aromatic Nitrogens	1
Smiles	Cc(cc1)ccc1S(n1c(C=O)ccc1)(=O)=O
InChIKey	InChI=1S/C12H11NO3S/c1-10-4-6-12(7-5-10)17(15,16)13-8-2-3-11(13)9-14/h2-9H,1H3
InChI	PJJJROQSNDRWIU-UHFFFAOYSA-N

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1 - 1-(p-Toluenesulfonyl)pyrrole-2-carboxaldehyde
2 - 1-(p-Toluenesulfonyl)pyrrole-2-carboxaldehyde

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1-(p-Toluenesulfonyl)pyrrole-2-carboxaldehyde