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

C6H9FO4S — CID 84773874

IUPAC4-fluoro-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCC1F
InChIInChI=1S/C6H9FO4S/c7-5-1-2-12(10,11)3-4(5)6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyHDVNPZIYJKRTFC-UHFFFAOYSA-N
MW196.20 g/mol
LogP-0.16
Rot. Bonds1

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

4-fluoro-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84773874) has the molecular formula C6H9FO4S and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-fluoro-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1,1-dioxothiane-3-carboxylic acid
PubChem CID84773874
Molecular FormulaC6H9FO4S
Molecular Weight196.20 g/mol
Exact Mass196.02
IUPAC Name4-fluoro-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCC1F
InChIInChI=1S/C6H9FO4S/c7-5-1-2-12(10,11)3-4(5)6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyHDVNPZIYJKRTFC-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
3,3-Dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 84049165
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
(1R,5S,6R)-3,3-dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 135392542
4-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 57055231
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664
2-(Fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid
CID 178052975
4-Methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid
CID 22144022
2-Fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetic acid
CID 79366180
2-(1,1-Dioxothiolan-3-yl)-4-fluorobutanoic acid
CID 80694793

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 4-fluoro-1,1-dioxothiane-3-carboxylic acid (CID 84773874) is 4-fluoro-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 4-fluoro-1,1-dioxothiane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CCC1F.
What is the InChIKey of 4-fluoro-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is HDVNPZIYJKRTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO4S/c7-5-1-2-12(10,11)3-4(5)6(8)9/h4-5H,1-3H2,(H,8,9).
What are the key properties of 4-fluoro-1,1-dioxothiane-3-carboxylic acid?
4-fluoro-1,1-dioxothiane-3-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 4-fluoro-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84773874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).