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

C16H12ClF3O5S — CID 11625672

IUPAC2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(Cl)ccc2CC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3O5S/c1-26(23,24)11-4-5-13(12(8-11)16(18,19)20)25-14-7-10(17)3-2-9(14)6-15(21)22/h2-5,7-8H,6H2,1H3,(H,21,22)
InChIKeyVJIRREQPSCHBDP-UHFFFAOYSA-N
MW408.78 g/mol
LogP4.18
Rot. Bonds5

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

2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid (PubChem CID 11625672) has the molecular formula C16H12ClF3O5S and a molecular weight of 408.78 g/mol. Its IUPAC name is 2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
PubChem CID11625672
Molecular FormulaC16H12ClF3O5S
Molecular Weight408.78 g/mol
Exact Mass408.00
IUPAC Name2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(Cl)ccc2CC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3O5S/c1-26(23,24)11-4-5-13(12(8-11)16(18,19)20)25-14-7-10(17)3-2-9(14)6-15(21)22/h2-5,7-8H,6H2,1H3,(H,21,22)
InChIKeyVJIRREQPSCHBDP-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid (CID 11625672) is 2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid is CS(=O)(=O)c1ccc(Oc2cc(Cl)ccc2CC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The InChIKey is VJIRREQPSCHBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O5S/c1-26(23,24)11-4-5-13(12(8-11)16(18,19)20)25-14-7-10(17)3-2-9(14)6-15(21)22/h2-5,7-8H,6H2,1H3,(H,21,22).
What are the key properties of 2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid has a molecular weight of 408.78 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 11625672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).