3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid

C8H13FO4S — CID 105481717

IUPAC3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid
SMILESCC(F)(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c1-8(9,4-7(10)11)6-2-3-14(12,13)5-6/h6H,2-5H2,1H3,(H,10,11)
InChIKeyISWZLOJKTPEFEU-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.62
Rot. Bonds3

About 3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid

3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid (PubChem CID 105481717) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid
PubChem CID105481717
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid
SMILESCC(F)(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c1-8(9,4-7(10)11)6-2-3-14(12,13)5-6/h6H,2-5H2,1H3,(H,10,11)
InChIKeyISWZLOJKTPEFEU-UHFFFAOYSA-N
XLogP0.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.62
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)-3-fluorobutanoic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid (CID 105481717) is 3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid is CC(F)(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid?
The InChIKey is ISWZLOJKTPEFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-8(9,4-7(10)11)6-2-3-14(12,13)5-6/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid?
3-(1,1-dioxothiolan-3-yl)-3-fluorobutanoic acid has a molecular weight of 224.25 g/mol, XLogP of 0.62, 3 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)-3-fluorobutanoic acid is sourced from PubChem (CID 105481717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).