ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate

C23H18ClF3O3S — CID 22761019

IUPACethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate
SMILESCCOC(=O)C(Oc1ccc(C(F)(F)F)cc1)c1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClF3O3S/c1-2-29-22(28)21(30-18-9-5-16(6-10-18)23(25,26)27)15-3-11-19(12-4-15)31-20-13-7-17(24)8-14-20/h3-14,21H,2H2,1H3
InChIKeyIGTYEQZVJZWHJN-UHFFFAOYSA-N
MW466.91 g/mol
LogP7.19
Rot. Bonds7

About ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate

ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate (PubChem CID 22761019) has the molecular formula C23H18ClF3O3S and a molecular weight of 466.91 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate
PubChem CID22761019
Molecular FormulaC23H18ClF3O3S
Molecular Weight466.91 g/mol
Exact Mass466.06
IUPAC Nameethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate
SMILESCCOC(=O)C(Oc1ccc(C(F)(F)F)cc1)c1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClF3O3S/c1-2-29-22(28)21(30-18-9-5-16(6-10-18)23(25,26)27)15-3-11-19(12-4-15)31-20-13-7-17(24)8-14-20/h3-14,21H,2H2,1H3
InChIKeyIGTYEQZVJZWHJN-UHFFFAOYSA-N
XLogP7.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.91
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate (CID 22761019) is ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate is CCOC(=O)C(Oc1ccc(C(F)(F)F)cc1)c1ccc(Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate?
The InChIKey is IGTYEQZVJZWHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3O3S/c1-2-29-22(28)21(30-18-9-5-16(6-10-18)23(25,26)27)15-3-11-19(12-4-15)31-20-13-7-17(24)8-14-20/h3-14,21H,2H2,1H3.
What are the key properties of ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate?
ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate has a molecular weight of 466.91 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 22761019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).