3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid

C7H12F2O5S — CID 58568362

IUPAC3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid
SMILESCC(=O)OCC(C)(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H12F2O5S/c1-5(10)14-4-6(2,3)7(8,9)15(11,12)13/h4H2,1-3H3,(H,11,12,13)
InChIKeyCJXKUACPUVZBKJ-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.06
Rot. Bonds4

About 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid

3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid (PubChem CID 58568362) has the molecular formula C7H12F2O5S and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid
PubChem CID58568362
Molecular FormulaC7H12F2O5S
Molecular Weight246.23 g/mol
Exact Mass246.04
IUPAC Name3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid
SMILESCC(=O)OCC(C)(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H12F2O5S/c1-5(10)14-4-6(2,3)7(8,9)15(11,12)13/h4H2,1-3H3,(H,11,12,13)
InChIKeyCJXKUACPUVZBKJ-UHFFFAOYSA-N
XLogP1.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.06
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 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid?
The IUPAC name of 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid (CID 58568362) is 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid.
What is the SMILES notation for 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid?
The canonical SMILES for 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid is CC(=O)OCC(C)(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid?
The InChIKey is CJXKUACPUVZBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O5S/c1-5(10)14-4-6(2,3)7(8,9)15(11,12)13/h4H2,1-3H3,(H,11,12,13).
What are the key properties of 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid?
3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid has a molecular weight of 246.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid is sourced from PubChem (CID 58568362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).