ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate

C15H20O5S — CID 141375235

IUPACethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O5S/c1-5-20-14(17)12(13(16)15(2,3)4)21(18,19)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3
InChIKeyCCCVNUMNVGWWFU-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate

ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate (PubChem CID 141375235) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate
PubChem CID141375235
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Nameethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O5S/c1-5-20-14(17)12(13(16)15(2,3)4)21(18,19)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3
InChIKeyCCCVNUMNVGWWFU-UHFFFAOYSA-N
XLogP2.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.01
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 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
5-(Benzenesulfonyl)-3,3-dimethyloxolan-2-one
CID 21727499
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate (CID 141375235) is ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate is CCOC(=O)C(C(=O)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate?
The InChIKey is CCCVNUMNVGWWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-5-20-14(17)12(13(16)15(2,3)4)21(18,19)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate?
ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate has a molecular weight of 312.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 141375235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).