3-fluoro-1,1-dioxothiane-4-carboxylic acid

C6H9FO4S — CID 84666700

IUPAC3-fluoro-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)(=O)CC1F
InChIInChI=1S/C6H9FO4S/c7-5-3-12(10,11)2-1-4(5)6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyGQOFYKSYEUDBNF-UHFFFAOYSA-N
MW196.20 g/mol
LogP-0.16
Rot. Bonds1

About 3-fluoro-1,1-dioxothiane-4-carboxylic acid

3-fluoro-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84666700) has the molecular formula C6H9FO4S and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-fluoro-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1,1-dioxothiane-4-carboxylic acid
PubChem CID84666700
Molecular FormulaC6H9FO4S
Molecular Weight196.20 g/mol
Exact Mass196.02
IUPAC Name3-fluoro-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)(=O)CC1F
InChIInChI=1S/C6H9FO4S/c7-5-3-12(10,11)2-1-4(5)6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyGQOFYKSYEUDBNF-UHFFFAOYSA-N
XLogP-0.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 1491755
2-(1,1-Dioxo-1lambda6-thian-4-yl)acetic acid
CID 51072218
2H-Thiopyran-4-carboxylic acid, tetrahydro-4-methyl-, 1,1-dioxide
CID 57911496
1-Oxo-1lambda4-thiane-4-carboxylic acid
CID 68677829
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
2-(3-Fluoropropylsulfonyl)-3-methylbutanoic acid
CID 87340278
2-Fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetic acid
CID 79366180
2-(1,1-Dioxo-1lambda6-thiolan-3-yl)-2-fluoroacetic acid
CID 81357534
2-(1,1-Dioxo-1lambda6-thian-4-yl)-2-fluoroacetic acid
CID 81357640
2-(1,1-Dioxothian-3-yl)-2-fluoroacetic acid
CID 81357754
4-(Fluoromethyl)-1,1-dioxothiane-4-carboxylic acid
CID 83820760
2-(3-Fluoro-1,1-dioxothian-3-yl)acetic acid
CID 83820761

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 3-fluoro-1,1-dioxothiane-4-carboxylic acid (CID 84666700) is 3-fluoro-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 3-fluoro-1,1-dioxothiane-4-carboxylic acid is O=C(O)C1CCS(=O)(=O)CC1F.
What is the InChIKey of 3-fluoro-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is GQOFYKSYEUDBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO4S/c7-5-3-12(10,11)2-1-4(5)6(8)9/h4-5H,1-3H2,(H,8,9).
What are the key properties of 3-fluoro-1,1-dioxothiane-4-carboxylic acid?
3-fluoro-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84666700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).