Chemical ID: 5871069

COC(=O)c1ccccc1Sc2c(cc(cn2)C(F)(F)F)Cl
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue