3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid

C8H9F5O4S — CID 84815669

IUPAC3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C8H9F5O4S/c9-7(10)4-18(16,17)2-1-6(7,5(14)15)3-8(11,12)13/h1-4H2,(H,14,15)
InChIKeyXTGIXQCUANSZAM-UHFFFAOYSA-N
MW296.21 g/mol
LogP1.46
Rot. Bonds2

About 3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid

3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid (PubChem CID 84815669) has the molecular formula C8H9F5O4S and a molecular weight of 296.21 g/mol. Its IUPAC name is 3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
PubChem CID84815669
Molecular FormulaC8H9F5O4S
Molecular Weight296.21 g/mol
Exact Mass296.01
IUPAC Name3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C8H9F5O4S/c9-7(10)4-18(16,17)2-1-6(7,5(14)15)3-8(11,12)13/h1-4H2,(H,14,15)
InChIKeyXTGIXQCUANSZAM-UHFFFAOYSA-N
XLogP1.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 51.46
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-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid
CID 87315899
2-(3,3-Difluoropropylsulfonyl)-3,3-dimethylbutanoic acid
CID 87340192
3,3-Dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
CID 87341580
2-[1-(2,2,2-Trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743
2-[1-(3,3,3-Trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441935
2-[1-(2,2-Difluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442924
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
3-Fluoro-1,1-dioxothiane-4-carboxylic acid
CID 84666700
2-(4-Fluoro-1,1-dioxothian-4-yl)acetic acid
CID 84677526

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid (CID 84815669) is 3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid is O=C(O)C1(CC(F)(F)F)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of 3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
The InChIKey is XTGIXQCUANSZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O4S/c9-7(10)4-18(16,17)2-1-6(7,5(14)15)3-8(11,12)13/h1-4H2,(H,14,15).
What are the key properties of 3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid has a molecular weight of 296.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid is sourced from PubChem (CID 84815669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).