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

C17H14ClF3O5S — CID 58516131

IUPAC2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c1-27(24,25)13-4-2-10(14(18)8-13)6-11-7-12(17(19,20)21)3-5-15(11)26-9-16(22)23/h2-5,7-8H,6,9H2,1H3,(H,22,23)
InChIKeyYGSAILGPMLCZTF-UHFFFAOYSA-N
MW422.81 g/mol
LogP3.82
Rot. Bonds6

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

2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 58516131) has the molecular formula C17H14ClF3O5S and a molecular weight of 422.81 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID58516131
Molecular FormulaC17H14ClF3O5S
Molecular Weight422.81 g/mol
Exact Mass422.02
IUPAC Name2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c1-27(24,25)13-4-2-10(14(18)8-13)6-11-7-12(17(19,20)21)3-5-15(11)26-9-16(22)23/h2-5,7-8H,6,9H2,1H3,(H,22,23)
InChIKeyYGSAILGPMLCZTF-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
CID 11625977
2-[2-(2-chloro-5-sulfamoylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11315819
2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 160514058
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333663
sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
CID 67346100
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
CID 42623112
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
2-[4-chloro-2-[(4-chloro-2-hydroxyphenyl)methyl]phenoxy]acetic acid
CID 69118840
2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11515553

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 58516131) is 2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid is CS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is YGSAILGPMLCZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O5S/c1-27(24,25)13-4-2-10(14(18)8-13)6-11-7-12(17(19,20)21)3-5-15(11)26-9-16(22)23/h2-5,7-8H,6,9H2,1H3,(H,22,23).
What are the key properties of 2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 422.81 g/mol, XLogP of 3.82, 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-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 58516131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).