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

C9H15FO4S — CID 81114245

IUPAC2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid
SMILESO=C(O)C(CCCF)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15FO4S/c10-4-1-2-8(9(11)12)7-3-5-15(13,14)6-7/h7-8H,1-6H2,(H,11,12)
InChIKeyNALGBIZJPNOHRD-UHFFFAOYSA-N
MW238.28 g/mol
LogP0.87
Rot. Bonds5

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

2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid (PubChem CID 81114245) has the molecular formula C9H15FO4S and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid
PubChem CID81114245
Molecular FormulaC9H15FO4S
Molecular Weight238.28 g/mol
Exact Mass238.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid
SMILESO=C(O)C(CCCF)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15FO4S/c10-4-1-2-8(9(11)12)7-3-5-15(13,14)6-7/h7-8H,1-6H2,(H,11,12)
InChIKeyNALGBIZJPNOHRD-UHFFFAOYSA-N
XLogP0.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 50.87
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-fluoropentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid (CID 81114245) is 2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid is O=C(O)C(CCCF)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid?
The InChIKey is NALGBIZJPNOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO4S/c10-4-1-2-8(9(11)12)7-3-5-15(13,14)6-7/h7-8H,1-6H2,(H,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid?
2-(1,1-dioxothiolan-3-yl)-5-fluoropentanoic acid has a molecular weight of 238.28 g/mol, XLogP of 0.87, 5 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-fluoropentanoic acid is sourced from PubChem (CID 81114245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).