(2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid

C23H19ClO3S — CID 12001323

IUPAC(2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
SMILESO=C(CC(CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)
InChIKeyJXAGDPXECXQWBC-UHFFFAOYSA-N
MW410.92 g/mol
LogP6.07
Rot. Bonds8

About (2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid

(2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid (PubChem CID 12001323) has the molecular formula C23H19ClO3S and a molecular weight of 410.92 g/mol. Its IUPAC name is (2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name(2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
PubChem CID12001323
Molecular FormulaC23H19ClO3S
Molecular Weight410.92 g/mol
Exact Mass410.07
IUPAC Name(2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
SMILESO=C(CC(CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)
InChIKeyJXAGDPXECXQWBC-UHFFFAOYSA-N
XLogP6.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid?
The IUPAC name of (2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid (CID 12001323) is (2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid.
What is the SMILES notation for (2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid?
The canonical SMILES for (2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid is O=C(CC(CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid?
The InChIKey is JXAGDPXECXQWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27).
What are the key properties of (2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid?
(2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid has a molecular weight of 410.92 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid is sourced from PubChem (CID 12001323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).