2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid

C12H19FO6S — CID 103973476

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
SMILESCCOC(=O)C(CCCF)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19FO6S/c1-2-19-11(16)12(10(14)15,5-3-6-13)9-4-7-20(17,18)8-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyBQMCCIBRNJZODB-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.80
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid (PubChem CID 103973476) has the molecular formula C12H19FO6S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
PubChem CID103973476
Molecular FormulaC12H19FO6S
Molecular Weight310.34 g/mol
Exact Mass310.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
SMILESCCOC(=O)C(CCCF)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19FO6S/c1-2-19-11(16)12(10(14)15,5-3-6-13)9-4-7-20(17,18)8-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyBQMCCIBRNJZODB-UHFFFAOYSA-N
XLogP0.80
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.80
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
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-fluorobutanoic acid
CID 103973450
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103973461
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
1-O-ethyl 3-O-methyl (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]propanedioate
CID 6577445
diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 7061466

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid (CID 103973476) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid is CCOC(=O)C(CCCF)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid?
The InChIKey is BQMCCIBRNJZODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO6S/c1-2-19-11(16)12(10(14)15,5-3-6-13)9-4-7-20(17,18)8-9/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid has a molecular weight of 310.34 g/mol, XLogP of 0.80, 7 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-5-fluoropentanoic acid is sourced from PubChem (CID 103973476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).