2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid

C22H23ClO3S — CID 3969372

IUPAC2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
SMILESO=C(CC(Sc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
InChIKeyUTDWHKHTQVYLAL-UHFFFAOYSA-N
MW402.94 g/mol
LogP6.21
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid

2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid (PubChem CID 3969372) has the molecular formula C22H23ClO3S and a molecular weight of 402.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
PubChem CID3969372
Molecular FormulaC22H23ClO3S
Molecular Weight402.94 g/mol
Exact Mass402.11
IUPAC Name2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
SMILESO=C(CC(Sc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
InChIKeyUTDWHKHTQVYLAL-UHFFFAOYSA-N
XLogP6.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.94
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid (CID 3969372) is 2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid is O=C(CC(Sc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid?
The InChIKey is UTDWHKHTQVYLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid?
2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid has a molecular weight of 402.94 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-4-(4-cyclohexylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 3969372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).