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

C8H11F3O4S — CID 84806569

IUPAC1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCC1CC(F)(F)F
InChIInChI=1S/C8H11F3O4S/c9-8(10,11)3-5-1-2-16(14,15)4-6(5)7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKeyWXQQHAVUHPRZQN-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.07
Rot. Bonds2

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

1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid (PubChem CID 84806569) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is 1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
PubChem CID84806569
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Name1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCC1CC(F)(F)F
InChIInChI=1S/C8H11F3O4S/c9-8(10,11)3-5-1-2-16(14,15)4-6(5)7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKeyWXQQHAVUHPRZQN-UHFFFAOYSA-N
XLogP1.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid (CID 84806569) is 1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CCC1CC(F)(F)F.
What is the InChIKey of 1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The InChIKey is WXQQHAVUHPRZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4S/c9-8(10,11)3-5-1-2-16(14,15)4-6(5)7(12)13/h5-6H,1-4H2,(H,12,13).
What are the key properties of 1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid has a molecular weight of 260.23 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid is sourced from PubChem (CID 84806569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).