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

C21H22Cl3FO3S — CID 141229656

IUPAC2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate
SMILESO=C(OCC(Cl)(Cl)Cl)C(CCSc1ccc(F)cc1)Cc1ccc(CCO)cc1
InChIInChI=1S/C21H22Cl3FO3S/c22-21(23,24)14-28-20(27)17(10-12-29-19-7-5-18(25)6-8-19)13-16-3-1-15(2-4-16)9-11-26/h1-8,17,26H,9-14H2
InChIKeyCUKXYZFDYBEGPY-UHFFFAOYSA-N
MW479.83 g/mol
LogP5.61
Rot. Bonds10

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

2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate (PubChem CID 141229656) has the molecular formula C21H22Cl3FO3S and a molecular weight of 479.83 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate
PubChem CID141229656
Molecular FormulaC21H22Cl3FO3S
Molecular Weight479.83 g/mol
Exact Mass478.03
IUPAC Name2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate
SMILESO=C(OCC(Cl)(Cl)Cl)C(CCSc1ccc(F)cc1)Cc1ccc(CCO)cc1
InChIInChI=1S/C21H22Cl3FO3S/c22-21(23,24)14-28-20(27)17(10-12-29-19-7-5-18(25)6-8-19)13-16-3-1-15(2-4-16)9-11-26/h1-8,17,26H,9-14H2
InChIKeyCUKXYZFDYBEGPY-UHFFFAOYSA-N
XLogP5.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 55.61
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

Ethyl 4-fluoro-alpha-[[(2-fluorophenyl)thio]methyl]benzeneacetate
CID 19927552
2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-(4-hydroxymethyl-phenyl)-propionic acid 2,2,2-trichloro-ethyl ester
CID 44185046
3-(4-Carboxymethyl-phenyl)-2-[2-(4-fluoro-phenyl)-ethylsulfanyl]-propionic acid 2,2,2-trichloro-ethyl ester
CID 66864630
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
3-(4-Carboxymethyl-phenyl)-2-[2-(4-fluoro-phenyl)-ethanesulfonyl]-propionic acid 2,2,2-trichloro-ethyl ester
CID 66866218
2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 91258174
2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid
CID 91356751
2,2,2-Trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate
CID 123329662
4-[4-(4-Fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid
CID 141229641
2,2,2-Trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(hydroxymethyl)phenyl]methyl]butanoate
CID 141229648
2,2,2-Trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate
CID 141229649

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate?
The IUPAC name of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate (CID 141229656) is 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate?
The canonical SMILES for 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate is O=C(OCC(Cl)(Cl)Cl)C(CCSc1ccc(F)cc1)Cc1ccc(CCO)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate?
The InChIKey is CUKXYZFDYBEGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3FO3S/c22-21(23,24)14-28-20(27)17(10-12-29-19-7-5-18(25)6-8-19)13-16-3-1-15(2-4-16)9-11-26/h1-8,17,26H,9-14H2.
What are the key properties of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate?
2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate has a molecular weight of 479.83 g/mol, XLogP of 5.61, 10 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-(2-hydroxyethyl)phenyl]methyl]butanoate is sourced from PubChem (CID 141229656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).