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Chemical ID: 5871069
Chemical ID:
5871069
Name [?]:
methyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]sulfanyl]benzoate
SMILES [?]:
COC(=O)c1ccccc1Sc2c(cc(cn2)C(F)(F)F)Cl
InChi [?]:
InChI=1/C14H9ClF3NO2S/c1-21-13(20)9-4-2-3-5-11(9)22-12-10(15)6-8(7-19-12)14(16,17)18/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,6,9,14,16,15,5,13,10,12,3,18,22,19,20,21,17,4,2,11/E:(16,17,18)/rA:22nCOCOCCCCCCSCCCCCNCFFFCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s18;s18;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9ClF3NO2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.19483 |
Area: | 482.845 |
Solvation: | -2.87629 |
Coulombic: | -44.7506 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 347.741 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.54 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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