2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid

C11H11F3O3S — CID 83224046

IUPAC2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESCCOC(C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3S/c1-2-17-9(10(15)16)7-3-5-8(6-4-7)18-11(12,13)14/h3-6,9H,2H2,1H3,(H,15,16)
InChIKeyNCUDUJHLNJRWNT-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.46
Rot. Bonds5

About 2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid

2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid (PubChem CID 83224046) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
PubChem CID83224046
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESCCOC(C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3S/c1-2-17-9(10(15)16)7-3-5-8(6-4-7)18-11(12,13)14/h3-6,9H,2H2,1H3,(H,15,16)
InChIKeyNCUDUJHLNJRWNT-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid (CID 83224046) is 2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid is CCOC(C(=O)O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The InChIKey is NCUDUJHLNJRWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-2-17-9(10(15)16)7-3-5-8(6-4-7)18-11(12,13)14/h3-6,9H,2H2,1H3,(H,15,16).
What are the key properties of 2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid has a molecular weight of 280.27 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 83224046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).