4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid

C17H14Cl2O3S — CID 4673790

IUPAC4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid
SMILESO=C(CC(SCc1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2O3S/c18-13-5-1-11(2-6-13)10-23-16(17(21)22)9-15(20)12-3-7-14(19)8-4-12/h1-8,16H,9-10H2,(H,21,22)
InChIKeyPGWIGYLPUIXBGD-UHFFFAOYSA-N
MW369.27 g/mol
LogP4.95
Rot. Bonds7

About 4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid

4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid (PubChem CID 4673790) has the molecular formula C17H14Cl2O3S and a molecular weight of 369.27 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid
PubChem CID4673790
Molecular FormulaC17H14Cl2O3S
Molecular Weight369.27 g/mol
Exact Mass368.00
IUPAC Name4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid
SMILESO=C(CC(SCc1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2O3S/c18-13-5-1-11(2-6-13)10-23-16(17(21)22)9-15(20)12-3-7-14(19)8-4-12/h1-8,16H,9-10H2,(H,21,22)
InChIKeyPGWIGYLPUIXBGD-UHFFFAOYSA-N
XLogP4.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid (CID 4673790) is 4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid is O=C(CC(SCc1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid?
The InChIKey is PGWIGYLPUIXBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O3S/c18-13-5-1-11(2-6-13)10-23-16(17(21)22)9-15(20)12-3-7-14(19)8-4-12/h1-8,16H,9-10H2,(H,21,22).
What are the key properties of 4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid?
4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid has a molecular weight of 369.27 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid is sourced from PubChem (CID 4673790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).