4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid

C20H18Cl3FO4S — CID 66864823

IUPAC4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid
SMILESO=C(O)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H18Cl3FO4S/c21-20(22,23)12-28-19(27)17(11-14-1-5-15(6-2-14)18(25)26)29-10-9-13-3-7-16(24)8-4-13/h1-8,17H,9-12H2,(H,25,26)
InChIKeyBUVNPPRDVRMDIT-UHFFFAOYSA-N
MW479.78 g/mol
LogP5.32
Rot. Bonds9

About 4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid

4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid (PubChem CID 66864823) has the molecular formula C20H18Cl3FO4S and a molecular weight of 479.78 g/mol. Its IUPAC name is 4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid
PubChem CID66864823
Molecular FormulaC20H18Cl3FO4S
Molecular Weight479.78 g/mol
Exact Mass478.00
IUPAC Name4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid
SMILESO=C(O)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H18Cl3FO4S/c21-20(22,23)12-28-19(27)17(11-14-1-5-15(6-2-14)18(25)26)29-10-9-13-3-7-16(24)8-4-13/h1-8,17H,9-12H2,(H,25,26)
InChIKeyBUVNPPRDVRMDIT-UHFFFAOYSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid?
The IUPAC name of 4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid (CID 66864823) is 4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid is O=C(O)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid?
The InChIKey is BUVNPPRDVRMDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3FO4S/c21-20(22,23)12-28-19(27)17(11-14-1-5-15(6-2-14)18(25)26)29-10-9-13-3-7-16(24)8-4-13/h1-8,17H,9-12H2,(H,25,26).
What are the key properties of 4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid?
4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid has a molecular weight of 479.78 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]benzoic acid is sourced from PubChem (CID 66864823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).