
 4-methylphenyl 5-nitro-2-pyridinyl sulfone

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.6580   -0.3448   -0.6239 C   0  0  0  0  0
    2.1582   -0.2988   -0.6241 C   0  0  0  0  0
    2.8680   -0.3561    0.5832 C   0  0  0  0  0
    4.2636   -0.3468    0.5850 C   0  0  0  0  0
    4.9523   -0.3028   -0.6294 C   0  0  0  0  0
    4.2592   -0.2433   -1.8412 C   0  0  0  0  0
    2.8634   -0.2523   -1.8347 C   0  0  0  0  0
    6.7304   -0.2750   -0.6292 S   0  0  0  0  0
    7.1403    0.3627   -1.8713 O   0  0  0  0  0
    7.1721    0.2645    0.6454 O   0  0  0  0  0
    7.3036   -1.9650   -0.7085 C   0  0  0  0  0
    6.4769   -2.8797   -0.1311 N   0  0  0  0  0
    6.8732   -4.1743   -0.2034 C   0  0  0  0  0
    8.0450   -4.5750   -0.8339 C   0  0  0  0  0
    8.8680   -3.6100   -1.4275 C   0  0  0  0  0
    8.4880   -2.2697   -1.3670 C   0  0  0  0  0
    8.3966   -5.9880   -0.8745 N   0  0  0  0  0
    9.4476   -6.3007   -1.4507 O   0  0  0  0  0
    7.6227   -6.7893   -0.3341 O   0  0  0  0  0
    0.2528    0.1050    0.2886 H   0  0  0  0  0
    0.3160   -1.3823   -0.6888 H   0  0  0  0  0
    0.2507    0.2169   -1.4711 H   0  0  0  0  0
    2.3358   -0.4051    1.5312 H   0  0  0  0  0
    4.8011   -0.3833    1.5300 H   0  0  0  0  0
    4.7901   -0.1901   -2.7887 H   0  0  0  0  0
    2.3263   -0.2170   -2.7805 H   0  0  0  0  0
    6.1957   -4.8805    0.2723 H   0  0  0  0  0
    9.7916   -3.8844   -1.9336 H   0  0  0  0  0
    9.0969   -1.4921   -1.8191 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
4-methylphenyl 5-nitro-2-pyridinyl sulfone

>  <PubChem CID>
1472329

>  <Formula>
C12H10N2O4S

>  <Molecular Weight>
278.282000

>  <IUPAC Name>
2-(4-methylphenyl)sulfonyl-5-nitropyridine

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)C2=NC=C(C=C2)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)C2=NC=C(C=C2)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C12H10N2O4S/c1-9-2-5-11(6-3-9)19(17,18)12-7-4-10(8-13-12)14(15)16/h2-8H,1H3

>  <InChI Key>
POLPNUJAOPJLTN-UHFFFAOYSA-N

