3D structure for 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL (DB08373)

115069
  -OEChem-10051721193D

34 35  0     0  0  0  0  0  0999 V2000
    0.5677    1.9527   -1.9792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    1.9519    1.9800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -1.9775    1.7556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -1.9769   -1.7563 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2587   -0.0387   -0.2882 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -0.0389    0.2882 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -1.4226   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    0.8685   -1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7044   -1.4227    0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501    0.8680    1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.0197   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    0.0198    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -0.0437   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.0439    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    0.8576   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.8572    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.8497    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.8494   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -0.8816    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -0.8813   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.8259   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    0.8255    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    0.6898    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    0.6903   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -1.5047    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -1.5041   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    1.4874   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    1.4868    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419    1.6776    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    0.0584    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    0.7933    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    0.0592   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8838    0.7937   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    1.6781   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08373

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RDBKPLOYRMCFIY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CS(=O)(=O)C1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=C(C(Cl)=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3

> <INCHI_KEY>
RDBKPLOYRMCFIY-UHFFFAOYSA-N

> <FORMULA>
C14H10Cl4O4S2

> <MOLECULAR_WEIGHT>
448.169

> <EXACT_MASS>
445.877461016

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.003351315681754e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84985462644807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2',5,5'-tetrachloro-4,4'-dimethanesulfonyl-1,1'-biphenyl

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.7172669680000006

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.397329092897873

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.795123850503467

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
98.4206

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL (DB08373)

Structure for 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL (DB08373)