2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate

C20H20Cl3FO3S — CID 141229648

IUPAC2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate
SMILESO=C(OCC(Cl)(Cl)Cl)C(CCSc1ccc(F)cc1)Cc1ccc(CO)cc1
InChIInChI=1S/C20H20Cl3FO3S/c21-20(22,23)13-27-19(26)16(11-14-1-3-15(12-25)4-2-14)9-10-28-18-7-5-17(24)6-8-18/h1-8,16,25H,9-13H2
InChIKeyLROKBGATDSQYNG-UHFFFAOYSA-N
MW465.80 g/mol
LogP5.57
Rot. Bonds9

About 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate

2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate (PubChem CID 141229648) has the molecular formula C20H20Cl3FO3S and a molecular weight of 465.80 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate
PubChem CID141229648
Molecular FormulaC20H20Cl3FO3S
Molecular Weight465.80 g/mol
Exact Mass464.02
IUPAC Name2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate
SMILESO=C(OCC(Cl)(Cl)Cl)C(CCSc1ccc(F)cc1)Cc1ccc(CO)cc1
InChIInChI=1S/C20H20Cl3FO3S/c21-20(22,23)13-27-19(26)16(11-14-1-3-15(12-25)4-2-14)9-10-28-18-7-5-17(24)6-8-18/h1-8,16,25H,9-13H2
InChIKeyLROKBGATDSQYNG-UHFFFAOYSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.80
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-(4-hydroxymethyl-phenyl)-propionic acid 2,2,2-trichloro-ethyl ester
CID 44185046
1-[4-Fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid
CID 54764228
3-(4-Carboxymethyl-phenyl)-2-[2-(4-fluoro-phenyl)-ethylsulfanyl]-propionic acid 2,2,2-trichloro-ethyl ester
CID 66864630
4-[2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-2-(2,2,2-trichloro-ethoxycarbonyl)-ethyl]-benzoic acid
CID 66864823
2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-[4-(3-hydroxy-propyl)-phenyl]-propionic acid 2,2,2-trichloro-ethyl ester
CID 66864918
2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-(4-(2-hydroxy-ethyl)-phenyl)-propionic acid 2,2,2-trichloro-ethyl ester
CID 66865145
2,2,2-Trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate
CID 66865315
2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid
CID 90741981
4-[4-(4-Fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid
CID 141229641
4-(4-Fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid
CID 141229647
2,2,2-Trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate
CID 141229649
4-(4-Fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid
CID 141229655

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate?
The IUPAC name of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate (CID 141229648) is 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate?
The canonical SMILES for 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate is O=C(OCC(Cl)(Cl)Cl)C(CCSc1ccc(F)cc1)Cc1ccc(CO)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate?
The InChIKey is LROKBGATDSQYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3FO3S/c21-20(22,23)13-27-19(26)16(11-14-1-3-15(12-25)4-2-14)9-10-28-18-7-5-17(24)6-8-18/h1-8,16,25H,9-13H2.
What are the key properties of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate?
2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate has a molecular weight of 465.80 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate is sourced from PubChem (CID 141229648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).