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

C8H11F3O5S — CID 84811010

IUPAC4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CS(=O)(=O)CCC1O
InChIInChI=1S/C8H11F3O5S/c9-8(10,11)3-7(6(13)14)4-17(15,16)2-1-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyCXPQFRCRFCEJRV-UHFFFAOYSA-N
MW276.23 g/mol
LogP0.19
Rot. Bonds2

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

4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid (PubChem CID 84811010) has the molecular formula C8H11F3O5S and a molecular weight of 276.23 g/mol. Its IUPAC name is 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
PubChem CID84811010
Molecular FormulaC8H11F3O5S
Molecular Weight276.23 g/mol
Exact Mass276.03
IUPAC Name4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CS(=O)(=O)CCC1O
InChIInChI=1S/C8H11F3O5S/c9-8(10,11)3-7(6(13)14)4-17(15,16)2-1-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyCXPQFRCRFCEJRV-UHFFFAOYSA-N
XLogP0.19
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 55071415
Ethyl 2,2-difluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetate
CID 63923475
3-Ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
CID 84801615
4-Hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84802580
3,3-Difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 84805320
Methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84805976
3-Hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84811011
4-Fluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84811371
Methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84814814
Methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84814815
4,4-Difluoro-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84815670
3-(1,1-Dioxothian-4-yl)-2-fluoro-3-hydroxypropanoic acid
CID 105502215

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The IUPAC name of 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid (CID 84811010) is 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid is O=C(O)C1(CC(F)(F)F)CS(=O)(=O)CCC1O.
What is the InChIKey of 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The InChIKey is CXPQFRCRFCEJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O5S/c9-8(10,11)3-7(6(13)14)4-17(15,16)2-1-5(7)12/h5,12H,1-4H2,(H,13,14).
What are the key properties of 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid has a molecular weight of 276.23 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid is sourced from PubChem (CID 84811010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).