2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate

C22H24Cl3FO3S — CID 141229649

IUPAC2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate
SMILESO=C(OCC(Cl)(Cl)Cl)C(CCSc1ccc(F)cc1)Cc1ccc(CCCO)cc1
InChIInChI=1S/C22H24Cl3FO3S/c23-22(24,25)15-29-21(28)18(11-13-30-20-9-7-19(26)8-10-20)14-17-5-3-16(4-6-17)2-1-12-27/h3-10,18,27H,1-2,11-15H2
InChIKeyGALFKDMGXHUCQK-UHFFFAOYSA-N
MW493.86 g/mol
LogP6.01
Rot. Bonds11

About 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate

2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate (PubChem CID 141229649) has the molecular formula C22H24Cl3FO3S and a molecular weight of 493.86 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate
PubChem CID141229649
Molecular FormulaC22H24Cl3FO3S
Molecular Weight493.86 g/mol
Exact Mass492.05
IUPAC Name2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate
SMILESO=C(OCC(Cl)(Cl)Cl)C(CCSc1ccc(F)cc1)Cc1ccc(CCCO)cc1
InChIInChI=1S/C22H24Cl3FO3S/c23-22(24,25)15-29-21(28)18(11-13-30-20-9-7-19(26)8-10-20)14-17-5-3-16(4-6-17)2-1-12-27/h3-10,18,27H,1-2,11-15H2
InChIKeyGALFKDMGXHUCQK-UHFFFAOYSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.86
LogP ≤ 56.01
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
Heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate
CID 59265355
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
4-(4-Fluorophenyl)sulfanyl-3-phenylbutanoic acid
CID 69979172
Methyl 4-(4-fluorophenyl)sulfanyl-3-phenylbutanoate
CID 69980191
methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
CID 70865604
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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate?
The IUPAC name of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate (CID 141229649) is 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate?
The canonical SMILES for 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate is O=C(OCC(Cl)(Cl)Cl)C(CCSc1ccc(F)cc1)Cc1ccc(CCCO)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate?
The InChIKey is GALFKDMGXHUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3FO3S/c23-22(24,25)15-29-21(28)18(11-13-30-20-9-7-19(26)8-10-20)14-17-5-3-16(4-6-17)2-1-12-27/h3-10,18,27H,1-2,11-15H2.
What are the key properties of 2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate?
2,2,2-trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate has a molecular weight of 493.86 g/mol, XLogP of 6.01, 11 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-(3-hydroxypropyl)phenyl]methyl]butanoate is sourced from PubChem (CID 141229649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).