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

C8H11F3O4S — CID 79425104

IUPAC2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)C(CC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H11F3O4S/c9-8(10,11)3-6(7(12)13)5-1-2-16(14,15)4-5/h5-6H,1-4H2,(H,12,13)
InChIKeyLYLSQSQZRYFPBU-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.07
Rot. Bonds3

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

2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 79425104) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid
PubChem CID79425104
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)C(CC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H11F3O4S/c9-8(10,11)3-6(7(12)13)5-1-2-16(14,15)4-5/h5-6H,1-4H2,(H,12,13)
InChIKeyLYLSQSQZRYFPBU-UHFFFAOYSA-N
XLogP1.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid (CID 79425104) is 2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid is O=C(O)C(CC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is LYLSQSQZRYFPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4S/c9-8(10,11)3-6(7(12)13)5-1-2-16(14,15)4-5/h5-6H,1-4H2,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid?
2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 260.23 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 79425104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).