methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate

C16H20O6S — CID 54303831

IUPACmethyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate
SMILESCCC(=O)C(c1ccc(S(C)(=O)=O)cc1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C16H20O6S/c1-5-13(18)15(14(10(2)17)16(19)22-3)11-6-8-12(9-7-11)23(4,20)21/h6-9,14-15H,5H2,1-4H3
InChIKeySGBWBOYYIYBPNR-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.53
Rot. Bonds7

About methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate

methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate (PubChem CID 54303831) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate
PubChem CID54303831
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Namemethyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate
SMILESCCC(=O)C(c1ccc(S(C)(=O)=O)cc1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C16H20O6S/c1-5-13(18)15(14(10(2)17)16(19)22-3)11-6-8-12(9-7-11)23(4,20)21/h6-9,14-15H,5H2,1-4H3
InChIKeySGBWBOYYIYBPNR-UHFFFAOYSA-N
XLogP1.53
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate?
The IUPAC name of methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate (CID 54303831) is methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate.
What is the SMILES notation for methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate?
The canonical SMILES for methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate is CCC(=O)C(c1ccc(S(C)(=O)=O)cc1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate?
The InChIKey is SGBWBOYYIYBPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6S/c1-5-13(18)15(14(10(2)17)16(19)22-3)11-6-8-12(9-7-11)23(4,20)21/h6-9,14-15H,5H2,1-4H3.
What are the key properties of methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate?
methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate has a molecular weight of 340.40 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate is sourced from PubChem (CID 54303831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).