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

C16H12ClF3O5S — CID 54581776

IUPAC2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1
InChIInChI=1S/C16H12ClF3O5S/c1-26(23,24)10-3-4-11(13(17)7-10)12-6-9(16(18,19)20)2-5-14(12)25-8-15(21)22/h2-7H,8H2,1H3,(H,21,22)
InChIKeyKZYSDCNLDBFBOK-UHFFFAOYSA-N
MW408.78 g/mol
LogP3.89
Rot. Bonds5

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

2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54581776) has the molecular formula C16H12ClF3O5S and a molecular weight of 408.78 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54581776
Molecular FormulaC16H12ClF3O5S
Molecular Weight408.78 g/mol
Exact Mass408.00
IUPAC Name2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1
InChIInChI=1S/C16H12ClF3O5S/c1-26(23,24)10-3-4-11(13(17)7-10)12-6-9(16(18,19)20)2-5-14(12)25-8-15(21)22/h2-7H,8H2,1H3,(H,21,22)
InChIKeyKZYSDCNLDBFBOK-UHFFFAOYSA-N
XLogP3.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.78
LogP ≤ 53.89
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-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 54581776) is 2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is KZYSDCNLDBFBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O5S/c1-26(23,24)10-3-4-11(13(17)7-10)12-6-9(16(18,19)20)2-5-14(12)25-8-15(21)22/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(2-chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 408.78 g/mol, XLogP of 3.89, 5 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)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54581776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).