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

C8H12F2O4S — CID 84801613

IUPAC4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
SMILESCCC1(C(=O)O)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C8H12F2O4S/c1-2-7(6(11)12)3-4-15(13,14)5-8(7,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyRZMVPWLCWGKHRV-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.92
Rot. Bonds2

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

4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84801613) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
PubChem CID84801613
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Name4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
SMILESCCC1(C(=O)O)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C8H12F2O4S/c1-2-7(6(11)12)3-4-15(13,14)5-8(7,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyRZMVPWLCWGKHRV-UHFFFAOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid (CID 84801613) is 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid is CCC1(C(=O)O)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is RZMVPWLCWGKHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c1-2-7(6(11)12)3-4-15(13,14)5-8(7,9)10/h2-5H2,1H3,(H,11,12).
What are the key properties of 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 242.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84801613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).