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Chemical ID: 4828521
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
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Experimental Annotations
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Descriptor Annotations
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