Molecule FYI-1007705

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A

Molecule Summary:

ID: FYI-1007705
Names:
InChIKey: WBIQQQGBSDOWNP-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCc1ccccc1S(=O)(=O)O

Received at FYIcenter.com on: 2024-03-13

Molecule ID: FYI-1007705 Edit

Molecule Structure InChIKey: WBIQQQGBSDOWNP-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCCCc1ccccc1S(=O)(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007705
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
   17.1616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007705-3D
FYIcenter.com

 52 52  0     0  0  0  0  0  0999 V2000
    4.4849    1.8392   -0.1875 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    2.3079    1.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    2.5735   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    1.8992   -0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.0224    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -0.0503   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -0.2019   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    0.0859    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -0.1960    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -0.0668   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.4852    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    0.0897    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.4600    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5930   -0.1219   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -0.8257    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9126    0.0623    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    0.1489   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1063   -0.1467   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -2.1621    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   -0.2206   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098   -2.5314   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -1.5607   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    1.0004    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.7261    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    0.7356   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -1.0091   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -1.1641   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    0.5672   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -0.6721    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.0644    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    0.7825    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -0.9400    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -1.0532   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.6787   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.4954   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    0.1651   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021    1.0912    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3884   -0.6275    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.4931    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.1863    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544    0.5815   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -1.1308   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9681   -0.6480    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9585    1.0701    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0399   -0.0112   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0953    0.5708   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1050   -1.1570   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.9283    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785    0.5095   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100   -3.5749   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405   -1.8487   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    2.2346    1.7344 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 17  1  0  0  0  0
  2 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
$$$$

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2024-03-23, 196👍, 0💬