4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid

C5H6F2O4S — CID 83854509

IUPAC4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC1(F)F
InChIInChI=1S/C5H6F2O4S/c6-5(7)2-12(10,11)1-3(5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKeyRKZFSIBEVJGDKB-UHFFFAOYSA-N
MW200.16 g/mol
LogP-0.25
Rot. Bonds1

About 4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid

4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 83854509) has the molecular formula C5H6F2O4S and a molecular weight of 200.16 g/mol. Its IUPAC name is 4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid
PubChem CID83854509
Molecular FormulaC5H6F2O4S
Molecular Weight200.16 g/mol
Exact Mass200.00
IUPAC Name4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC1(F)F
InChIInChI=1S/C5H6F2O4S/c6-5(7)2-12(10,11)1-3(5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKeyRKZFSIBEVJGDKB-UHFFFAOYSA-N
XLogP-0.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
CID 428044
(R)-1,1-dioxo-1lambda-tetrahydro-3H-thiophene-3-carboxylic acid
CID 7130789
3-Fluoro-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 84768658
4-Trifluoromethanesulfonylbutanoic acid
CID 165996881
2-(3,3,3-Trifluoropropylsulfonyl)butanoic acid
CID 87203229
2-(3-Fluoropropylsulfonyl)-3-methylbutanoic acid
CID 87340278
2-(3,3-Difluoropropylsulfonyl)butanoic acid
CID 87340925
3-Methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
CID 87341195
2-(3,3-Difluoropropylsulfonyl)-3-methylbutanoic acid
CID 87341347
2-(Trifluoromethylsulfonyl)butanoic acid
CID 105354450
4,4,4-Trifluoro-3-methylsulfonylbutanoic acid
CID 155155086
(2R)-2-(trifluoromethylsulfonyl)butanoic acid
CID 174454826

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid (CID 83854509) is 4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CC1(F)F.
What is the InChIKey of 4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is RKZFSIBEVJGDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O4S/c6-5(7)2-12(10,11)1-3(5)4(8)9/h3H,1-2H2,(H,8,9).
What are the key properties of 4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid?
4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 200.16 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 83854509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).