2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C23H19F3O5S — CID 11597869

IUPAC2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(COc2cc(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C23H19F3O5S/c1-32(29,30)21-8-2-15(3-9-21)14-31-20-11-16(12-22(27)28)10-18(13-20)17-4-6-19(7-5-17)23(24,25)26/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyYKMOUWRAEROJIY-UHFFFAOYSA-N
MW464.46 g/mol
LogP4.98
Rot. Bonds7

About 2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 11597869) has the molecular formula C23H19F3O5S and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID11597869
Molecular FormulaC23H19F3O5S
Molecular Weight464.46 g/mol
Exact Mass464.09
IUPAC Name2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(COc2cc(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C23H19F3O5S/c1-32(29,30)21-8-2-15(3-9-21)14-31-20-11-16(12-22(27)28)10-18(13-20)17-4-6-19(7-5-17)23(24,25)26/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyYKMOUWRAEROJIY-UHFFFAOYSA-N
XLogP4.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 11597869) is 2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is CS(=O)(=O)c1ccc(COc2cc(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is YKMOUWRAEROJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O5S/c1-32(29,30)21-8-2-15(3-9-21)14-31-20-11-16(12-22(27)28)10-18(13-20)17-4-6-19(7-5-17)23(24,25)26/h2-11,13H,12,14H2,1H3,(H,27,28).
What are the key properties of 2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 464.46 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 11597869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).