2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid

C27H24F4O6S — CID 25095232

IUPAC2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid
SMILESO=C(Cc1ccc(CC(C(=O)O)S(=O)(=O)CCc2ccc(F)cc2)cc1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H24F4O6S/c28-23-11-7-18(8-12-23)13-14-38(35,36)24(26(33)34)15-19-1-3-20(4-2-19)16-25(32)37-17-21-5-9-22(10-6-21)27(29,30)31/h1-12,24H,13-17H2,(H,33,34)
InChIKeyRHUFPLDOZQGOCO-UHFFFAOYSA-N
MW552.54 g/mol
LogP4.78
Rot. Bonds11

About 2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid

2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid (PubChem CID 25095232) has the molecular formula C27H24F4O6S and a molecular weight of 552.54 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid
PubChem CID25095232
Molecular FormulaC27H24F4O6S
Molecular Weight552.54 g/mol
Exact Mass552.12
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid
SMILESO=C(Cc1ccc(CC(C(=O)O)S(=O)(=O)CCc2ccc(F)cc2)cc1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H24F4O6S/c28-23-11-7-18(8-12-23)13-14-38(35,36)24(26(33)34)15-19-1-3-20(4-2-19)16-25(32)37-17-21-5-9-22(10-6-21)27(29,30)31/h1-12,24H,13-17H2,(H,33,34)
InChIKeyRHUFPLDOZQGOCO-UHFFFAOYSA-N
XLogP4.78
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid (CID 25095232) is 2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid is O=C(Cc1ccc(CC(C(=O)O)S(=O)(=O)CCc2ccc(F)cc2)cc1)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid?
The InChIKey is RHUFPLDOZQGOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O6S/c28-23-11-7-18(8-12-23)13-14-38(35,36)24(26(33)34)15-19-1-3-20(4-2-19)16-25(32)37-17-21-5-9-22(10-6-21)27(29,30)31/h1-12,24H,13-17H2,(H,33,34).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid?
2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid has a molecular weight of 552.54 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 25095232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).