2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid

C18H14ClF3O3S — CID 24801664

IUPAC2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H14ClF3O3S/c19-14-3-1-2-12(8-14)16(26-10-17(24)25)9-15(23)11-4-6-13(7-5-11)18(20,21)22/h1-8,16H,9-10H2,(H,24,25)
InChIKeyBWGVSQGYDZQCSV-UHFFFAOYSA-N
MW402.82 g/mol
LogP5.49
Rot. Bonds7

About 2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid

2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid (PubChem CID 24801664) has the molecular formula C18H14ClF3O3S and a molecular weight of 402.82 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid
PubChem CID24801664
Molecular FormulaC18H14ClF3O3S
Molecular Weight402.82 g/mol
Exact Mass402.03
IUPAC Name2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H14ClF3O3S/c19-14-3-1-2-12(8-14)16(26-10-17(24)25)9-15(23)11-4-6-13(7-5-11)18(20,21)22/h1-8,16H,9-10H2,(H,24,25)
InChIKeyBWGVSQGYDZQCSV-UHFFFAOYSA-N
XLogP5.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.82
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 173184639
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
2-(3-chlorophenyl)-2-(2,2,2-trifluoroethoxy)acetic acid
CID 18700123
2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 154500330
(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 7022554
2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
CID 131874843
2-[3-(4-chlorophenyl)-1-methoxy-2-methoxycarbonyl-1,5-dioxo-5-[4-(trifluoromethyl)phenyl]pentan-2-yl]-2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
CID 90963569
2-amino-1-(3-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 123373360
1-(4-chlorophenyl)-2-phenyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 118130022
3-(3-chlorophenyl)butanoic acid
CID 71683749

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid (CID 24801664) is 2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid is O=C(O)CSC(CC(=O)c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid?
The InChIKey is BWGVSQGYDZQCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3O3S/c19-14-3-1-2-12(8-14)16(26-10-17(24)25)9-15(23)11-4-6-13(7-5-11)18(20,21)22/h1-8,16H,9-10H2,(H,24,25).
What are the key properties of 2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid?
2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid has a molecular weight of 402.82 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid is sourced from PubChem (CID 24801664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).