(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid

C23H17ClO5S — CID 134485249

IUPAC(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid
SMILESO=C(O[C@@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)Sc1ccccc1
InChIInChI=1S/C23H17ClO5S/c24-18-12-10-16(11-13-18)15-6-8-17(9-7-15)20(25)14-21(22(26)27)29-23(28)30-19-4-2-1-3-5-19/h1-13,21H,14H2,(H,26,27)/t21-/m0/s1
InChIKeyDAUPMHNKAYXZDO-NRFANRHFSA-N
MW440.90 g/mol
LogP5.96
Rot. Bonds7

About (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid

(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid (PubChem CID 134485249) has the molecular formula C23H17ClO5S and a molecular weight of 440.90 g/mol. Its IUPAC name is (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid
PubChem CID134485249
Molecular FormulaC23H17ClO5S
Molecular Weight440.90 g/mol
Exact Mass440.05
IUPAC Name(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid
SMILESO=C(O[C@@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)Sc1ccccc1
InChIInChI=1S/C23H17ClO5S/c24-18-12-10-16(11-13-18)15-6-8-17(9-7-15)20(25)14-21(22(26)27)29-23(28)30-19-4-2-1-3-5-19/h1-13,21H,14H2,(H,26,27)/t21-/m0/s1
InChIKeyDAUPMHNKAYXZDO-NRFANRHFSA-N
XLogP5.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-3-phenylpentanoic acid
CID 70063150
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid
CID 54327915
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
2-amino-1-(4-chlorophenyl)ethanone;chlorobenzene
CID 174473009
4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid
CID 139902391
2-methoxy-4-oxo-4-phenylbutanoic acid;vanadium
CID 157458679
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841014
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539733
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid?
The IUPAC name of (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid (CID 134485249) is (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid.
What is the SMILES notation for (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid?
The canonical SMILES for (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid is O=C(O[C@@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)Sc1ccccc1.
What is the InChIKey of (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid?
The InChIKey is DAUPMHNKAYXZDO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H17ClO5S/c24-18-12-10-16(11-13-18)15-6-8-17(9-7-15)20(25)14-21(22(26)27)29-23(28)30-19-4-2-1-3-5-19/h1-13,21H,14H2,(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid?
(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid has a molecular weight of 440.90 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid is sourced from PubChem (CID 134485249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).