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Chemical ID: 5710643
Chemical ID:
5710643
Name [?]:
[3-(trifluoromethyl)phenyl]methyl 2,4-dihydroxybenzoate
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)COC(=O)c2ccc(cc2O)O
InChi [?]:
InChI=1/C15H11F3O4/c16-15(17,18)10-3-1-2-9(6-10)8-22-14(21)12-5-4-11(19)7-13(12)20/h1-7,19-20H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,17,16,4,19,11,3,5,18,15,20,13,7,8,9,10,22,21,14,12/E:(16,17,18)/rA:22nCCCCCCCFFFCOCOCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11F3O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.60544 |
Area: | 482.392 |
Solvation: | -4.45437 |
Coulombic: | -70.9155 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 312.241 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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