2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C17H15F3O5S — CID 54587656

IUPAC2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIInChI=1S/C17H15F3O5S/c1-2-26(23,24)13-5-3-4-11(8-13)14-9-12(17(18,19)20)6-7-15(14)25-10-16(21)22/h3-9H,2,10H2,1H3,(H,21,22)
InChIKeyRBCQYGNISLBEGG-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54587656) has the molecular formula C17H15F3O5S and a molecular weight of 388.36 g/mol. Its IUPAC name is 2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54587656
Molecular FormulaC17H15F3O5S
Molecular Weight388.36 g/mol
Exact Mass388.06
IUPAC Name2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIInChI=1S/C17H15F3O5S/c1-2-26(23,24)13-5-3-4-11(8-13)14-9-12(17(18,19)20)6-7-15(14)25-10-16(21)22/h3-9H,2,10H2,1H3,(H,21,22)
InChIKeyRBCQYGNISLBEGG-UHFFFAOYSA-N
XLogP3.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 54587656) is 2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is CCS(=O)(=O)c1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is RBCQYGNISLBEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O5S/c1-2-26(23,24)13-5-3-4-11(8-13)14-9-12(17(18,19)20)6-7-15(14)25-10-16(21)22/h3-9H,2,10H2,1H3,(H,21,22).
What are the key properties of 2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 388.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54587656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).