ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate

C14H18O5S — CID 141375239

IUPACethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-4-19-14(16)13(12(15)10(2)3)20(17,18)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3
InChIKeyZTPDDDHFWNSTQC-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.62
Rot. Bonds6

About ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate

ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate (PubChem CID 141375239) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate
PubChem CID141375239
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Nameethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-4-19-14(16)13(12(15)10(2)3)20(17,18)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3
InChIKeyZTPDDDHFWNSTQC-UHFFFAOYSA-N
XLogP1.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.62
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 ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate (CID 141375239) is ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate is CCOC(=O)C(C(=O)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate?
The InChIKey is ZTPDDDHFWNSTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-4-19-14(16)13(12(15)10(2)3)20(17,18)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate?
ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate has a molecular weight of 298.36 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate is sourced from PubChem (CID 141375239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).