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

C8H13FO4S — CID 84789664

IUPAC4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid
SMILESCCC1(C(=O)O)CCS(=O)(=O)CC1F
InChIInChI=1S/C8H13FO4S/c1-2-8(7(10)11)3-4-14(12,13)5-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyXRNKEEVAOBMVIM-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.62
Rot. Bonds2

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

4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84789664) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is 4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid
PubChem CID84789664
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid
SMILESCCC1(C(=O)O)CCS(=O)(=O)CC1F
InChIInChI=1S/C8H13FO4S/c1-2-8(7(10)11)3-4-14(12,13)5-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyXRNKEEVAOBMVIM-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

Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 1491755
2H-Thiopyran-4-carboxylic acid, tetrahydro-4-methyl-, 1,1-dioxide
CID 57911496
2-(3,3-Difluoropropylsulfonyl)-3,3-dimethylbutanoic acid
CID 87340192
2-(3-Fluoropropylsulfonyl)-3-methylbutanoic acid
CID 87340278
2-(3-Fluoropropylsulfonyl)-3,3-dimethylbutanoic acid
CID 87341156
3,3-Dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
CID 87341580
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
4-(Fluoromethyl)-1,1-dioxothiane-4-carboxylic acid
CID 83820760
1,1-Dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid
CID 83919616
4-Fluorotetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 84024030

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid (CID 84789664) is 4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid is CCC1(C(=O)O)CCS(=O)(=O)CC1F.
What is the InChIKey of 4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is XRNKEEVAOBMVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-2-8(7(10)11)3-4-14(12,13)5-6(8)9/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid?
4-ethyl-3-fluoro-1,1-dioxothiane-4-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 4-ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84789664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).