3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid

C7H11FO4S — CID 105463812

IUPAC3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid
SMILESCC(C)(F)C1(C(=O)O)CS(=O)(=O)C1
InChIInChI=1S/C7H11FO4S/c1-6(2,8)7(5(9)10)3-13(11,12)4-7/h3-4H2,1-2H3,(H,9,10)
InChIKeyGDMNTLLFBWLILM-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.23
Rot. Bonds2

About 3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid

3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid (PubChem CID 105463812) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid
PubChem CID105463812
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid
SMILESCC(C)(F)C1(C(=O)O)CS(=O)(=O)C1
InChIInChI=1S/C7H11FO4S/c1-6(2,8)7(5(9)10)3-13(11,12)4-7/h3-4H2,1-2H3,(H,9,10)
InChIKeyGDMNTLLFBWLILM-UHFFFAOYSA-N
XLogP0.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid?
The IUPAC name of 3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid (CID 105463812) is 3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid.
What is the SMILES notation for 3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid?
The canonical SMILES for 3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid is CC(C)(F)C1(C(=O)O)CS(=O)(=O)C1.
What is the InChIKey of 3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid?
The InChIKey is GDMNTLLFBWLILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c1-6(2,8)7(5(9)10)3-13(11,12)4-7/h3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid?
3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropan-2-yl)-1,1-dioxothietane-3-carboxylic acid is sourced from PubChem (CID 105463812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).