ChemDB: Chemical Search
Download
Chemical ID: 7044031
Chemical ID:
7044031
Name [?]:
phenyl 2,3,4,5,6-pentafluorobenzoate
SMILES [?]:
c1ccc(cc1)OC(=O)c2c(c(c(c(c2F)F)F)F)F
InChi [?]:
InChI=1/C13H5F5O2/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)20-6-4-2-1-3-5-6/h1-5H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,4,10,11,15,12,14,13,8,20,16,19,17,18,9,7/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/rA:20nCCCCCCOCOCCCCCCFFFFF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s14;s13;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H5F5O2 |
All Atoms: | 25 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.9885 |
Area: | 412.098 |
Solvation: | -6.31394 |
Coulombic: | -31.6745 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 288.17 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.97 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|