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

C8H11F3O5S — CID 84811011

IUPAC3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCS(=O)(=O)CC1O
InChIInChI=1S/C8H11F3O5S/c9-8(10,11)4-7(6(13)14)1-2-17(15,16)3-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyKSTNFQFDTYVGKO-UHFFFAOYSA-N
MW276.23 g/mol
LogP0.19
Rot. Bonds2

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

3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid (PubChem CID 84811011) has the molecular formula C8H11F3O5S and a molecular weight of 276.23 g/mol. Its IUPAC name is 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
PubChem CID84811011
Molecular FormulaC8H11F3O5S
Molecular Weight276.23 g/mol
Exact Mass276.03
IUPAC Name3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCS(=O)(=O)CC1O
InChIInChI=1S/C8H11F3O5S/c9-8(10,11)4-7(6(13)14)1-2-17(15,16)3-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyKSTNFQFDTYVGKO-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

4-(1,1-Difluoroethyl)-1,1-dioxothiane-4-carboxylic acid
CID 84801612
4-Ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84801613
3-Hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84802581
Methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84805977
4-Hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84811010
3-Fluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84811370
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
3,3-Difluoro-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84815669
4-(2,2-Difluoroethyl)-1,1-dioxothiane-4-carboxylic acid
CID 105503592
1,1-Dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 105513855
Methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
CID 118175841

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
The IUPAC name of 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid (CID 84811011) is 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid is O=C(O)C1(CC(F)(F)F)CCS(=O)(=O)CC1O.
What is the InChIKey of 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
The InChIKey is KSTNFQFDTYVGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O5S/c9-8(10,11)4-7(6(13)14)1-2-17(15,16)3-5(7)12/h5,12H,1-4H2,(H,13,14).
What are the key properties of 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-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 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid is sourced from PubChem (CID 84811011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).