Molecule Editor

Molecule ID: FYI-1008125 Edit

Molecule Structure InChIKey: HETZAEZZXCUKQC-PFFHWQHOSA-N

Molecule Structure SMILES String: [18H]Cc1ccc(S(=O)(=O)O)c[21cH]1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008125
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.3622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008125-3D
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.1720   -0.1874    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -0.0583   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    0.9749   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908    2.3361   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    3.3007   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    2.8971   -3.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    4.1160   -4.3340 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    3.6637   -5.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    4.4822   -4.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    5.3889   -3.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    1.5497   -3.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    0.5900   -2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -1.0255   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    0.2456    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    2.6486    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    4.3521   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    5.4902   -3.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    1.2388   -4.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -0.4627   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
$$$$