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

C8H12F2O4S — CID 84801615

IUPAC3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
SMILESCCC1(C(=O)O)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C8H12F2O4S/c1-2-7(6(11)12)5-15(13,14)4-3-8(7,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyMTTZCBIFDBJYEE-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.92
Rot. Bonds2

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

3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84801615) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
PubChem CID84801615
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Name3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
SMILESCCC1(C(=O)O)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C8H12F2O4S/c1-2-7(6(11)12)5-15(13,14)4-3-8(7,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyMTTZCBIFDBJYEE-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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Related Compounds

2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
3,3-Dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
CID 87341580
2-Ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 90870630
4-Methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid
CID 22144022
2-[1-(2,2,2-Trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid (CID 84801615) is 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid is CCC1(C(=O)O)CS(=O)(=O)CCC1(F)F.
What is the InChIKey of 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is MTTZCBIFDBJYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c1-2-7(6(11)12)5-15(13,14)4-3-8(7,9)10/h2-5H2,1H3,(H,11,12).
What are the key properties of 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
3-ethyl-4,4-difluoro-1,1-dioxothiane-3-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 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84801615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).