3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid

C9H15FO4S — CID 115042525

IUPAC3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid
SMILESCC(F)C(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15FO4S/c1-6(10)8(4-9(11)12)7-2-3-15(13,14)5-7/h6-8H,2-5H2,1H3,(H,11,12)
InChIKeyUKCIWOHVPRZBMY-UHFFFAOYSA-N
MW238.28 g/mol
LogP0.87
Rot. Bonds4

About 3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid

3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid (PubChem CID 115042525) has the molecular formula C9H15FO4S and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid
PubChem CID115042525
Molecular FormulaC9H15FO4S
Molecular Weight238.28 g/mol
Exact Mass238.07
IUPAC Name3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid
SMILESCC(F)C(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15FO4S/c1-6(10)8(4-9(11)12)7-2-3-15(13,14)5-7/h6-8H,2-5H2,1H3,(H,11,12)
InChIKeyUKCIWOHVPRZBMY-UHFFFAOYSA-N
XLogP0.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

2-Methanesulfonylcyclopentane-1-carboxylic acid
CID 65046974
3-Methanesulfonylcyclopentane-1-carboxylic acid
CID 84719929
2,2-Dimethyl-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 137964721
8-Fluoro-6,6-dioxo-6lambda6-thiaspiro(3.4)octane-8-carboxylic acid
CID 155819629
2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664
2-[2,5-Bis(methoxycarbonyl)thiolan-3-yl]-1,1-difluoroethanesulfonic acid
CID 89883839
2-Ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 90870630

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid (CID 115042525) is 3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid is CC(F)C(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid?
The InChIKey is UKCIWOHVPRZBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO4S/c1-6(10)8(4-9(11)12)7-2-3-15(13,14)5-7/h6-8H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid?
3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid has a molecular weight of 238.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-4-fluoropentanoic acid is sourced from PubChem (CID 115042525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).