ContaminantDB: Showing structure for CHEM043154: 4-fluorobenzenesulfinic acid

421250
  -OEChem-10101914563D

15 15  0     1  0  0  0  0  0999 V2000
    2.4119    0.2056    0.4243 S   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4666   -0.1458   -0.2034 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.0196   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -1.1760    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321    0.0989    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    1.2411    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -1.1263   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    1.1584    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -1.2090   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -0.0666   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954    2.2031    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -2.0323   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    2.0475    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -2.1624   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    0.7454   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
421250

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.49
10 0.19
11 0.15
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.19
3 -0.55
4 -0.5
5 0.06
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00066D8200000001

> <PUBCHEM_MMFF94_ENERGY>
19.4421

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18412547621809475443
12897270 3 18339647844724484900
12932764 1 17846495967307485450
14325111 11 18411980243375324977
15310529 11 17385715911404538353
16945 1 18343864445915196889
20645476 183 18115600368780293934
20653085 51 17385721357428513717
21040471 1 18342174423365382833
23552423 10 18334294249573436954
2748010 2 17909539898360083697
369184 2 17917703604471030530
5084963 1 18335417920286530592

> <PUBCHEM_SHAPE_MULTIPOLES>
190.63
4.37
1.4
0.72
0.47
0.03
0.05
0.28
0.34
0.04
0
0.27
-0.1
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.963

> <PUBCHEM_SHAPE_VOLUME>
114

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043154: 4-fluorobenzenesulfinic acid

Structure for CHEM043154: 4-fluorobenzenesulfinic acid