2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid

C21H20Cl3FO6S — CID 66866218

IUPAC2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(C(=O)OCC(Cl)(Cl)Cl)S(=O)(=O)CCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20Cl3FO6S/c22-21(23,24)13-31-20(28)18(11-15-1-3-16(4-2-15)12-19(26)27)32(29,30)10-9-14-5-7-17(25)8-6-14/h1-8,18H,9-13H2,(H,26,27)
InChIKeyMIDHDLHYJOTBBF-UHFFFAOYSA-N
MW525.81 g/mol
LogP3.93
Rot. Bonds10

About 2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid

2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid (PubChem CID 66866218) has the molecular formula C21H20Cl3FO6S and a molecular weight of 525.81 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid
PubChem CID66866218
Molecular FormulaC21H20Cl3FO6S
Molecular Weight525.81 g/mol
Exact Mass524.00
IUPAC Name2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(C(=O)OCC(Cl)(Cl)Cl)S(=O)(=O)CCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20Cl3FO6S/c22-21(23,24)13-31-20(28)18(11-15-1-3-16(4-2-15)12-19(26)27)32(29,30)10-9-14-5-7-17(25)8-6-14/h1-8,18H,9-13H2,(H,26,27)
InChIKeyMIDHDLHYJOTBBF-UHFFFAOYSA-N
XLogP3.93
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.81
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid (CID 66866218) is 2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid is O=C(O)Cc1ccc(CC(C(=O)OCC(Cl)(Cl)Cl)S(=O)(=O)CCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid?
The InChIKey is MIDHDLHYJOTBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3FO6S/c22-21(23,24)13-31-20(28)18(11-15-1-3-16(4-2-15)12-19(26)27)32(29,30)10-9-14-5-7-17(25)8-6-14/h1-8,18H,9-13H2,(H,26,27).
What are the key properties of 2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid?
2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid has a molecular weight of 525.81 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-fluorophenyl)ethylsulfonyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid is sourced from PubChem (CID 66866218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).