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

C8H13FO4S — CID 84789666

IUPAC3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid
SMILESCCC1(C(=O)O)CS(=O)(=O)CCC1F
InChIInChI=1S/C8H13FO4S/c1-2-8(7(10)11)5-14(12,13)4-3-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyVMJKKVCPYPRYSJ-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.62
Rot. Bonds2

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

3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84789666) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid
PubChem CID84789666
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid
SMILESCCC1(C(=O)O)CS(=O)(=O)CCC1F
InChIInChI=1S/C8H13FO4S/c1-2-8(7(10)11)5-14(12,13)4-3-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyVMJKKVCPYPRYSJ-UHFFFAOYSA-N
XLogP0.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

2H-Thiopyran-4-carboxylic acid, tetrahydro-4-methyl-, 1,1-dioxide
CID 57911496
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
6,6-Dioxo-6lambda6-thiaspiro[2.5]octane-1-carboxylic acid
CID 62389917
2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664
2-[1-(2-Fluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 80694876
2-[1-(3-Fluoropropylsulfonylmethyl)cyclopropyl]acetic acid
CID 81105933
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
1,1-Dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid
CID 83919616
3-Fluoro-1,1-dioxothiane-3-carboxylic acid
CID 84024029

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid (CID 84789666) is 3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid is CCC1(C(=O)O)CS(=O)(=O)CCC1F.
What is the InChIKey of 3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is VMJKKVCPYPRYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-2-8(7(10)11)5-14(12,13)4-3-6(8)9/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid?
3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 224.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84789666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).