2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C17H15F3O3S — CID 11382710

IUPAC2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCSc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIInChI=1S/C17H15F3O3S/c1-2-24-13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)23-10-16(21)22/h3-9H,2,10H2,1H3,(H,21,22)
InChIKeyBAEUVFVUAABNHC-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.95
Rot. Bonds6

About 2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11382710) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11382710
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCSc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIInChI=1S/C17H15F3O3S/c1-2-24-13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)23-10-16(21)22/h3-9H,2,10H2,1H3,(H,21,22)
InChIKeyBAEUVFVUAABNHC-UHFFFAOYSA-N
XLogP4.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 11382710) is 2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is CCSc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is BAEUVFVUAABNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3S/c1-2-24-13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)23-10-16(21)22/h3-9H,2,10H2,1H3,(H,21,22).
What are the key properties of 2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 356.37 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11382710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).