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

C11H15F3O6S — CID 103973461

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
SMILESCCOC(=O)C(CC(F)(F)F)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15F3O6S/c1-2-20-9(17)10(8(15)16,6-11(12,13)14)7-3-4-21(18,19)5-7/h7H,2-6H2,1H3,(H,15,16)
InChIKeyQUVDAYNWGQUTTL-UHFFFAOYSA-N
MW332.30 g/mol
LogP1.01
Rot. Bonds5

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

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid (PubChem CID 103973461) has the molecular formula C11H15F3O6S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
PubChem CID103973461
Molecular FormulaC11H15F3O6S
Molecular Weight332.30 g/mol
Exact Mass332.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
SMILESCCOC(=O)C(CC(F)(F)F)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15F3O6S/c1-2-20-9(17)10(8(15)16,6-11(12,13)14)7-3-4-21(18,19)5-7/h7H,2-6H2,1H3,(H,15,16)
InChIKeyQUVDAYNWGQUTTL-UHFFFAOYSA-N
XLogP1.01
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 51.01
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)-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490510
Ethyl 2,2-difluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
CID 63166260
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-5-fluoropentanoic acid
CID 103973476
2-(1,1-Dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 106705354
2-Ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116628327
1-(2,2-Dimethyl-1,1-dioxo-1lambda6-thiolan-3-yl)-2,2-difluorocyclopropane-1-carboxylic acid
CID 165639503
Ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate
CID 63166215
Diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
CID 63166217
Ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate
CID 63166261

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid (CID 103973461) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid is CCOC(=O)C(CC(F)(F)F)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid?
The InChIKey is QUVDAYNWGQUTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O6S/c1-2-20-9(17)10(8(15)16,6-11(12,13)14)7-3-4-21(18,19)5-7/h7H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid has a molecular weight of 332.30 g/mol, XLogP of 1.01, 5 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-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 103973461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).