2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate

C21H22Cl3FO3S — CID 66865145

IUPAC2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate
SMILESO=C(OCC(Cl)(Cl)Cl)C(Cc1ccc(CCO)cc1)SCCc1ccc(F)cc1
InChIInChI=1S/C21H22Cl3FO3S/c22-21(23,24)14-28-20(27)19(13-17-3-1-15(2-4-17)9-11-26)29-12-10-16-5-7-18(25)8-6-16/h1-8,19,26H,9-14H2
InChIKeyVNTHQHXPWUPMHG-UHFFFAOYSA-N
MW479.83 g/mol
LogP5.16
Rot. Bonds10

About 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate

2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate (PubChem CID 66865145) has the molecular formula C21H22Cl3FO3S and a molecular weight of 479.83 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate
PubChem CID66865145
Molecular FormulaC21H22Cl3FO3S
Molecular Weight479.83 g/mol
Exact Mass478.03
IUPAC Name2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate
SMILESO=C(OCC(Cl)(Cl)Cl)C(Cc1ccc(CCO)cc1)SCCc1ccc(F)cc1
InChIInChI=1S/C21H22Cl3FO3S/c22-21(23,24)14-28-20(27)19(13-17-3-1-15(2-4-17)9-11-26)29-12-10-16-5-7-18(25)8-6-16/h1-8,19,26H,9-14H2
InChIKeyVNTHQHXPWUPMHG-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
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-(4-Fluorophenyl)phenyl]thian-2-yl]acetic acid
CID 17925361
[1-(2'-Fluoro-4-biphenylyl)-2-hydroxy-ethylthio]acetic acid
CID 21496256
2-Acetylsulfanyl-2-(2-fluoro-4-phenylphenyl)acetic acid
CID 21556107
2-Acetylsulfanyl-2-[4-(2-fluorophenyl)phenyl]acetic acid
CID 21556164
2-Acetylsulfanyl-2-[4-(4-fluorophenyl)phenyl]acetic acid
CID 21556532
2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-(4-hydroxymethyl-phenyl)-propionic acid 2,2,2-trichloro-ethyl ester
CID 44185046
[1-(2'-Fluoro-4-biphenylyl)-2-hydroxy-ethylthio]acetic acid methyl ester
CID 54157981
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
2,2,2-Trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate
CID 66865315
3-(4-Carboxymethyl-phenyl)-2-[2-(4-fluoro-phenyl)-ethanesulfonyl]-propionic acid 2,2,2-trichloro-ethyl ester
CID 66866218

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate?
The IUPAC name of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate (CID 66865145) is 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate is O=C(OCC(Cl)(Cl)Cl)C(Cc1ccc(CCO)cc1)SCCc1ccc(F)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate?
The InChIKey is VNTHQHXPWUPMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3FO3S/c22-21(23,24)14-28-20(27)19(13-17-3-1-15(2-4-17)9-11-26)29-12-10-16-5-7-18(25)8-6-16/h1-8,19,26H,9-14H2.
What are the key properties of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate?
2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate has a molecular weight of 479.83 g/mol, XLogP of 5.16, 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 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoate is sourced from PubChem (CID 66865145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).