2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid

C7H13FO5S — CID 90268319

IUPAC2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid
SMILESCC(C)(C)C(=O)OCC(F)S(=O)(=O)O
InChIInChI=1S/C7H13FO5S/c1-7(2,3)6(9)13-4-5(8)14(10,11)12/h5H,4H2,1-3H3,(H,10,11,12)
InChIKeyUYMOHWIGHLSVAB-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.76
Rot. Bonds3

About 2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid

2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid (PubChem CID 90268319) has the molecular formula C7H13FO5S and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid
PubChem CID90268319
Molecular FormulaC7H13FO5S
Molecular Weight228.24 g/mol
Exact Mass228.05
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid
SMILESCC(C)(C)C(=O)OCC(F)S(=O)(=O)O
InChIInChI=1S/C7H13FO5S/c1-7(2,3)6(9)13-4-5(8)14(10,11)12/h5H,4H2,1-3H3,(H,10,11,12)
InChIKeyUYMOHWIGHLSVAB-UHFFFAOYSA-N
XLogP0.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid (CID 90268319) is 2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid is CC(C)(C)C(=O)OCC(F)S(=O)(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid?
The InChIKey is UYMOHWIGHLSVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO5S/c1-7(2,3)6(9)13-4-5(8)14(10,11)12/h5H,4H2,1-3H3,(H,10,11,12).
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid?
2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid has a molecular weight of 228.24 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-1-fluoroethanesulfonic acid is sourced from PubChem (CID 90268319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).