ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate

C12H13FO5S — CID 15685356

IUPACethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
SMILESCCOC(=O)C(F)(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13FO5S/c1-3-18-11(15)12(13,9(2)14)19(16,17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyNVZINUOOIREKKH-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.28
Rot. Bonds5

About ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate

ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate (PubChem CID 15685356) has the molecular formula C12H13FO5S and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
PubChem CID15685356
Molecular FormulaC12H13FO5S
Molecular Weight288.30 g/mol
Exact Mass288.05
IUPAC Nameethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
SMILESCCOC(=O)C(F)(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13FO5S/c1-3-18-11(15)12(13,9(2)14)19(16,17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyNVZINUOOIREKKH-UHFFFAOYSA-N
XLogP1.28
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.28
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 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate
CID 15323079
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ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
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CID 103974790
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CID 71696960
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
ethyl 2,2-difluoro-5-phenoxypentanoate
CID 163363293
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
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CID 22236963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate (CID 15685356) is ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate is CCOC(=O)C(F)(C(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate?
The InChIKey is NVZINUOOIREKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5S/c1-3-18-11(15)12(13,9(2)14)19(16,17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate?
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate has a molecular weight of 288.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate is sourced from PubChem (CID 15685356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).