methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate

C22H23ClO5S — CID 10320755

IUPACmethyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
SMILESCOC(=O)C(C(C)=O)C(c1ccccc1Cl)C(C(C)=O)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C22H23ClO5S/c1-13-9-11-16(12-10-13)29(27)21(15(3)25)20(17-7-5-6-8-18(17)23)19(14(2)24)22(26)28-4/h5-12,19-21H,1-4H3/t19?,20?,21?,29-/m0/s1
InChIKeyWKSZEGSSHWNMGL-HVPVIXRKSA-N
MW434.94 g/mol
LogP3.88
Rot. Bonds8

About methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate

methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate (PubChem CID 10320755) has the molecular formula C22H23ClO5S and a molecular weight of 434.94 g/mol. Its IUPAC name is methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
PubChem CID10320755
Molecular FormulaC22H23ClO5S
Molecular Weight434.94 g/mol
Exact Mass434.10
IUPAC Namemethyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
SMILESCOC(=O)C(C(C)=O)C(c1ccccc1Cl)C(C(C)=O)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C22H23ClO5S/c1-13-9-11-16(12-10-13)29(27)21(15(3)25)20(17-7-5-6-8-18(17)23)19(14(2)24)22(26)28-4/h5-12,19-21H,1-4H3/t19?,20?,21?,29-/m0/s1
InChIKeyWKSZEGSSHWNMGL-HVPVIXRKSA-N
XLogP3.88
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate?
The IUPAC name of methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate (CID 10320755) is methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate.
What is the SMILES notation for methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate?
The canonical SMILES for methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate is COC(=O)C(C(C)=O)C(c1ccccc1Cl)C(C(C)=O)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate?
The InChIKey is WKSZEGSSHWNMGL-HVPVIXRKSA-N. The full InChI is InChI=1S/C22H23ClO5S/c1-13-9-11-16(12-10-13)29(27)21(15(3)25)20(17-7-5-6-8-18(17)23)19(14(2)24)22(26)28-4/h5-12,19-21H,1-4H3/t19?,20?,21?,29-/m0/s1.
What are the key properties of methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate?
methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate has a molecular weight of 434.94 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate is sourced from PubChem (CID 10320755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).