Molecule FYI-1008527

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A

Molecule Summary:

ID: FYI-1008527
Names:
InChIKey: KSENLTLAWUTOSF-UHFFFAOYSA-N
SMILES: NCC(c1ccccc1)S(=O)(=O)O

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008527 Edit

Molecule Structure InChIKey: KSENLTLAWUTOSF-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC(c1ccccc1)S(=O)(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008527
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.9124    0.0000 N   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
    2.4248    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    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
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008527-3D
FYIcenter.com

 24 24  0     1  0  0  0  0  0999 V2000
   -1.8217    0.8995    0.2356 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    0.4913   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    2.1551   -0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    0.6879    1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -2.8703   -0.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -0.4139   -0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5564   -0.1257   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.7732   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.6933   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -0.6862    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.9594   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.4200    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    0.4029    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.3337   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -1.8977   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.8664    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.1300   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -1.3101    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -3.7573   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -2.8628   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    1.5997   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -0.8484    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.6112    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    0.6529   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1216👍, 0💬