2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid

C6H9FO4S — CID 81357534

IUPAC2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H9FO4S/c7-5(6(8)9)4-1-2-12(10,11)3-4/h4-5H,1-3H2,(H,8,9)
InChIKeyAJPAOPYOSNGXHW-UHFFFAOYSA-N
MW196.20 g/mol
LogP-0.16
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid

2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid (PubChem CID 81357534) has the molecular formula C6H9FO4S and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid
PubChem CID81357534
Molecular FormulaC6H9FO4S
Molecular Weight196.20 g/mol
Exact Mass196.02
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H9FO4S/c7-5(6(8)9)4-1-2-12(10,11)3-4/h4-5H,1-3H2,(H,8,9)
InChIKeyAJPAOPYOSNGXHW-UHFFFAOYSA-N
XLogP-0.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-Dioxo-1lambda6-thiolan-3-yl)acetic acid
CID 654641
1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
CID 428044
1,1-Dioxo-1lambda6-thiolane-2-carboxylic acid
CID 284518
2-Methyltetrahydrothiophene-2-carboxylic acid 1,1-dioxide
CID 18467934
2-(1,1-Dioxo-1lambda6-thian-4-yl)acetic acid
CID 51072218
3,3-Dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 84049165
(1R,5S,6R)-3,3-dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 135392542
(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
2,2-Dimethyl-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 137964721
5,5-Dioxo-5lambda6-thiaspiro(2.4)heptane-7-carboxylic acid
CID 146049825
3-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 18374666

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid (CID 81357534) is 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid is O=C(O)C(F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid?
The InChIKey is AJPAOPYOSNGXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO4S/c7-5(6(8)9)4-1-2-12(10,11)3-4/h4-5H,1-3H2,(H,8,9).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid?
2-(1,1-dioxothiolan-3-yl)-2-fluoroacetic acid has a molecular weight of 196.20 g/mol, XLogP of -0.16, 2 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)-2-fluoroacetic acid is sourced from PubChem (CID 81357534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).