2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid

C9H13F3O4S — CID 79425436

IUPAC2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid
SMILESO=C(O)C(CCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O4S/c10-9(11,12)3-1-7(8(13)14)6-2-4-17(15,16)5-6/h6-7H,1-5H2,(H,13,14)
InChIKeySJSSJPOUFZYJDA-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.46
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid (PubChem CID 79425436) has the molecular formula C9H13F3O4S and a molecular weight of 274.26 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid
PubChem CID79425436
Molecular FormulaC9H13F3O4S
Molecular Weight274.26 g/mol
Exact Mass274.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid
SMILESO=C(O)C(CCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O4S/c10-9(11,12)3-1-7(8(13)14)6-2-4-17(15,16)5-6/h6-7H,1-5H2,(H,13,14)
InChIKeySJSSJPOUFZYJDA-UHFFFAOYSA-N
XLogP1.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.46
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)-5,5,5-trifluoropentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid (CID 79425436) is 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid is O=C(O)C(CCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid?
The InChIKey is SJSSJPOUFZYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4S/c10-9(11,12)3-1-7(8(13)14)6-2-4-17(15,16)5-6/h6-7H,1-5H2,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid?
2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid has a molecular weight of 274.26 g/mol, XLogP of 1.46, 4 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)-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 79425436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).