methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate

C14H16O6S — CID 142676000

IUPACmethyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)C(C(C)=O)C(C(=O)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C14H16O6S/c1-9(15)11(14(17)20-2)13(21(3,18)19)12(16)10-7-5-4-6-8-10/h4-8,11,13H,1-3H3
InChIKeyGTPODCOKSBYXGV-UHFFFAOYSA-N
MW312.34 g/mol
LogP0.66
Rot. Bonds6

About methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate

methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate (PubChem CID 142676000) has the molecular formula C14H16O6S and a molecular weight of 312.34 g/mol. Its IUPAC name is methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate
PubChem CID142676000
Molecular FormulaC14H16O6S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Namemethyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)C(C(C)=O)C(C(=O)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C14H16O6S/c1-9(15)11(14(17)20-2)13(21(3,18)19)12(16)10-7-5-4-6-8-10/h4-8,11,13H,1-3H3
InChIKeyGTPODCOKSBYXGV-UHFFFAOYSA-N
XLogP0.66
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Esonarimod
CID 127998
Ethyl 2-acetyl-4-oxo-4-phenylbutanoate
CID 312893
Propanedioic acid, (2-oxo-2-phenylethyl)-, diethyl ester
CID 3386690
Methyl (2-oxo-2-phenylethanesulfonyl)acetate
CID 14923353
methyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfonylacetate
CID 101855799
Ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate
CID 102093399
S-methyl-KE-298
CID 10037864
2-Benzoyl-succinic acid diethyl ester
CID 10062089
Esonarimod, (R)-
CID 9795701
Ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate
CID 146569081
2-[2-(4-Methylphenyl)-2-oxoethyl]propanedioic acid 1,3-dimethyl ester
CID 10849188
tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-benzoylbutanoate
CID 10620316

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate (CID 142676000) is methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate is COC(=O)C(C(C)=O)C(C(=O)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate?
The InChIKey is GTPODCOKSBYXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6S/c1-9(15)11(14(17)20-2)13(21(3,18)19)12(16)10-7-5-4-6-8-10/h4-8,11,13H,1-3H3.
What are the key properties of methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate?
methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate has a molecular weight of 312.34 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 142676000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).