methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate

C24H21F3O5S — CID 59820276

IUPACmethyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate
SMILESCCOc1cc(CC(=O)OC)cc(S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C24H21F3O5S/c1-3-32-20-11-16(13-23(28)31-2)12-22(15-20)33(29,30)21-6-4-5-18(14-21)17-7-9-19(10-8-17)24(25,26)27/h4-12,14-15H,3,13H2,1-2H3
InChIKeyACYGKGQKZBNCLO-UHFFFAOYSA-N
MW478.49 g/mol
LogP5.32
Rot. Bonds7

About methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate

methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate (PubChem CID 59820276) has the molecular formula C24H21F3O5S and a molecular weight of 478.49 g/mol. Its IUPAC name is methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate
PubChem CID59820276
Molecular FormulaC24H21F3O5S
Molecular Weight478.49 g/mol
Exact Mass478.11
IUPAC Namemethyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate
SMILESCCOc1cc(CC(=O)OC)cc(S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C24H21F3O5S/c1-3-32-20-11-16(13-23(28)31-2)12-22(15-20)33(29,30)21-6-4-5-18(14-21)17-7-9-19(10-8-17)24(25,26)27/h4-12,14-15H,3,13H2,1-2H3
InChIKeyACYGKGQKZBNCLO-UHFFFAOYSA-N
XLogP5.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate?
The IUPAC name of methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate (CID 59820276) is methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate?
The canonical SMILES for methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate is CCOc1cc(CC(=O)OC)cc(S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate?
The InChIKey is ACYGKGQKZBNCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O5S/c1-3-32-20-11-16(13-23(28)31-2)12-22(15-20)33(29,30)21-6-4-5-18(14-21)17-7-9-19(10-8-17)24(25,26)27/h4-12,14-15H,3,13H2,1-2H3.
What are the key properties of methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate?
methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate has a molecular weight of 478.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate is sourced from PubChem (CID 59820276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).