2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid

C11H17F3O5S — CID 61491507

IUPAC2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
SMILESO=C(O)C(CCCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17F3O5S/c12-11(13,14)7-19-4-1-2-9(10(15)16)8-3-5-20(17,18)6-8/h8-9H,1-7H2,(H,15,16)
InChIKeyCEUJTWOQEVEWCE-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.48
Rot. Bonds7

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

2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid (PubChem CID 61491507) has the molecular formula C11H17F3O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
PubChem CID61491507
Molecular FormulaC11H17F3O5S
Molecular Weight318.31 g/mol
Exact Mass318.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
SMILESO=C(O)C(CCCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17F3O5S/c12-11(13,14)7-19-4-1-2-9(10(15)16)8-3-5-20(17,18)6-8/h8-9H,1-7H2,(H,15,16)
InChIKeyCEUJTWOQEVEWCE-UHFFFAOYSA-N
XLogP1.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid (CID 61491507) is 2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid is O=C(O)C(CCCOCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The InChIKey is CEUJTWOQEVEWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O5S/c12-11(13,14)7-19-4-1-2-9(10(15)16)8-3-5-20(17,18)6-8/h8-9H,1-7H2,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid has a molecular weight of 318.31 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid is sourced from PubChem (CID 61491507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).