Molecule FYI-1007706

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A

Molecule Summary:

ID: FYI-1007706
Names:
InChIKey: QJRVOJKLQNSNDB-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1

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

Molecule ID: FYI-1007706 Edit

Molecule Structure InChIKey: QJRVOJKLQNSNDB-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1007706
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    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 10  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 16  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-1007706-3D
FYIcenter.com

 52 52  0     1  0  0  0  0  0999 V2000
    4.2135    2.7698   -0.0884 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    3.8777   -0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    2.9578    1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    2.8292   -1.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -2.5990    0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0109   -2.5651   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -1.5693    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -1.5352   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -0.5187    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -3.7213   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -0.4800   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -1.2506    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    0.5346    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098    0.6238   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -3.9181    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.5863    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.6785   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9037    1.7061    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    0.6498    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    0.5577   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    1.2219    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2902    1.6936   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -2.8706    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -2.3243   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -3.5663   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -0.5584    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -1.8265    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -2.5343   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -1.2993   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -0.7550    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    0.4798    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -3.5305   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -4.6669   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -1.4791   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.2616   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594    0.2950    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    1.5260    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -0.3515   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8835    0.8199   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -4.1009    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -4.7828   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -3.0485    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -1.0186    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -1.1777   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4459    2.6910    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9964    1.5484    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    1.1521    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.9871   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7861    0.7313   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2357    1.8740   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9131    2.4761    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    4.8176   -0.1239 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 21  1  0  0  0  0
  2 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
$$$$

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2024-03-23, 161👍, 0💬