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Chemical ID: 3965676
Chemical ID:
3965676
Name [?]:
2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol
SMILES [?]:
c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl
InChi [?]:
InChI=1/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
InChi Info:
AuxInfo=1/0/N:3,11,1,9,2,10,4,12,6,8,5,13,19,16,18,15,17,14,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:19nCCCCCCSCCCCCCOClClOClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s12;s10;s5;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H6Cl4O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92515 |
Area: | 505.588 |
Solvation: | -2.71456 |
Coulombic: | -34.6092 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 356.052 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 5.47 |
LogP (Chemaxon): | 6.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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