Chemical ID: 4828521

Cc1ccc2c(c1)SC(=C(C(=O)OC)C(F)(F)F)O2
Chemical ID:
4828521
Name [?]:
methyl 3,3,3-trifluoro-2-(4-methyl-9-oxa-7-thiabicyclo[4.3.0]nona-2,4,10-trien-8-ylidene)-propanoate
SMILES [?]:
Cc1ccc2c(c1)SC(=C(C(=O)OC)C(F)(F)F)O2
InChi [?]:
InChI=1/C12H9F3O3S/c1-6-3-4-7-8(5-6)19-11(18-7)9(10(16)17-2)12(13,14)15/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,3,4,7,2,5,6,10,11,9,15,16,17,18,12,13,19,8/E:(13,14,15)/rA:19nCCCCCCCSCCCOOCCFFFO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;w9;s10;d11;s11;s13;s10;s15;s15;s15;s5s9;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H9F3O3S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:7.67859
Area:419.223
Solvation:-2.802
Coulombic:-44.4335
Bond Count [?]
All:20
Single:15
Double:5
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:290.259
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.55
LogP (Chemaxon):3.65

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