2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid

C11H17FO6S — CID 103973450

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
SMILESCCOC(=O)C(CCF)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17FO6S/c1-2-18-10(15)11(4-5-12,9(13)14)8-3-6-19(16,17)7-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyJQAREAAOOHBRSH-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.41
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid (PubChem CID 103973450) has the molecular formula C11H17FO6S and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
PubChem CID103973450
Molecular FormulaC11H17FO6S
Molecular Weight296.32 g/mol
Exact Mass296.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
SMILESCCOC(=O)C(CCF)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17FO6S/c1-2-18-10(15)11(4-5-12,9(13)14)8-3-6-19(16,17)7-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyJQAREAAOOHBRSH-UHFFFAOYSA-N
XLogP0.41
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate
CID 290012
Ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
CID 3113638
Ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
CID 79367482
Diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate
CID 103972505
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103973461
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
CID 103973476
2-(1,1-Dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 106705354
3-Ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid
CID 174704232
1-O-ethyl 3-O-methyl (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 1828236
1-O-ethyl 3-O-methyl (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 1828237
1-O-ethyl 3-O-methyl 2-(1,1-dioxothiolan-3-yl)propanedioate
CID 3776887

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid (CID 103973450) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid is CCOC(=O)C(CCF)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid?
The InChIKey is JQAREAAOOHBRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO6S/c1-2-18-10(15)11(4-5-12,9(13)14)8-3-6-19(16,17)7-8/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid is sourced from PubChem (CID 103973450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).