methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate

C14H16O5S — CID 57034373

IUPACmethyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate
SMILESCOC(=O)CC(=O)CC(=O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O5S/c1-10-3-5-13(6-4-10)20(18)9-12(16)7-11(15)8-14(17)19-2/h3-6H,7-9H2,1-2H3
InChIKeyHODYVBIMPMDEGT-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.19
Rot. Bonds7

About methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate

methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate (PubChem CID 57034373) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate.

Molecular Properties

Compound Namemethyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate
PubChem CID57034373
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Namemethyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate
SMILESCOC(=O)CC(=O)CC(=O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O5S/c1-10-3-5-13(6-4-10)20(18)9-12(16)7-11(15)8-14(17)19-2/h3-6H,7-9H2,1-2H3
InChIKeyHODYVBIMPMDEGT-UHFFFAOYSA-N
XLogP1.19
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.19
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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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
ethyl 1-benzyl-1,3-dioxo-5,6-dihydro-4H-thiopyran-2-carboxylate
CID 14176850
Xcqqohpbriupny-uxblzvdnsa-
CID 14176852
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
6-Methoxycarbonyl-5-[2-(4-trifluoromethylphenylthio)ethyl]cyclohexane-1,3-dione
CID 15017476
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
Methyl 4-(p-toluene-sulphonyl)-butanoate
CID 21671020
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
methyl (2R)-2-[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]propanoate
CID 11460566

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate?
The IUPAC name of methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate (CID 57034373) is methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate.
What is the SMILES notation for methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate?
The canonical SMILES for methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate is COC(=O)CC(=O)CC(=O)CS(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate?
The InChIKey is HODYVBIMPMDEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-10-3-5-13(6-4-10)20(18)9-12(16)7-11(15)8-14(17)19-2/h3-6H,7-9H2,1-2H3.
What are the key properties of methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate?
methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate has a molecular weight of 296.34 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate is sourced from PubChem (CID 57034373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).