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

C11H16F2O6S — CID 103973446

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
SMILESCCOC(=O)C(CC(F)F)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16F2O6S/c1-2-19-10(16)11(9(14)15,5-8(12)13)7-3-4-20(17,18)6-7/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeySRPZPQQJFGHGRG-UHFFFAOYSA-N
MW314.31 g/mol
LogP0.71
Rot. Bonds6

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

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid (PubChem CID 103973446) has the molecular formula C11H16F2O6S and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
PubChem CID103973446
Molecular FormulaC11H16F2O6S
Molecular Weight314.31 g/mol
Exact Mass314.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
SMILESCCOC(=O)C(CC(F)F)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16F2O6S/c1-2-19-10(16)11(9(14)15,5-8(12)13)7-3-4-20(17,18)6-7/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeySRPZPQQJFGHGRG-UHFFFAOYSA-N
XLogP0.71
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.71
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

2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid
CID 106324344
2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973459
diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate
CID 103972504
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid
CID 107889822
ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate
CID 79298584
2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid
CID 103973928
diethyl 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 70189214
ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate
CID 106486941
2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
CID 43839832
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid (CID 103973446) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid is CCOC(=O)C(CC(F)F)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid?
The InChIKey is SRPZPQQJFGHGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O6S/c1-2-19-10(16)11(9(14)15,5-8(12)13)7-3-4-20(17,18)6-7/h7-8H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid has a molecular weight of 314.31 g/mol, XLogP of 0.71, 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-4,4-difluorobutanoic acid is sourced from PubChem (CID 103973446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).