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

C17H14ClF3O5S — CID 54583733

IUPAC2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c1-2-27(24,25)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)26-9-16(22)23/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyBKMNDIUYMMHTDG-UHFFFAOYSA-N
MW422.81 g/mol
LogP4.28
Rot. Bonds6

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

2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54583733) has the molecular formula C17H14ClF3O5S and a molecular weight of 422.81 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54583733
Molecular FormulaC17H14ClF3O5S
Molecular Weight422.81 g/mol
Exact Mass422.02
IUPAC Name2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c1-2-27(24,25)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)26-9-16(22)23/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyBKMNDIUYMMHTDG-UHFFFAOYSA-N
XLogP4.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 54583733) is 2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is BKMNDIUYMMHTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O5S/c1-2-27(24,25)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)26-9-16(22)23/h3-8H,2,9H2,1H3,(H,22,23).
What are the key properties of 2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 422.81 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54583733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).