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Chemical ID: 6046505
Chemical ID:
6046505
Name [?]:
2,2-dichloro-N-[1-(fluoromethyl)-2-hydroxy-2-(4-methylsulfonylphenyl)-ethyl]-acetamide
SMILES [?]:
CS(=O)(=O)c1ccc(cc1)C(C(CF)NC(=O)C(Cl)Cl)O
InChi [?]:
InChI=1/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,7,9,6,10,13,8,5,12,11,18,16,19,20,14,15,21,17,3,4,2/E:(2,3)(4,5)(13,14)(19,20)/CRV:21.6/rA:21cCSOOCCCCCCCCCFNCOCClClO/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s12;s15;d16;s16;s18;s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14Cl2FNO4S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.05491 |
Area: | 527.181 |
Solvation: | -7.1246 |
Coulombic: | -43.8422 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 358.214 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.65 |
LogP (Chemaxon): | 0.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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