3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid

C8H15FO5S — CID 122692820

IUPAC3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid
SMILESCC(C)(C)C(=O)OCC(F)CS(=O)(=O)O
InChIInChI=1S/C8H15FO5S/c1-8(2,3)7(10)14-4-6(9)5-15(11,12)13/h6H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyHVIAOOUYRRZBRB-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.80
Rot. Bonds4

About 3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid

3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid (PubChem CID 122692820) has the molecular formula C8H15FO5S and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid
PubChem CID122692820
Molecular FormulaC8H15FO5S
Molecular Weight242.27 g/mol
Exact Mass242.06
IUPAC Name3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid
SMILESCC(C)(C)C(=O)OCC(F)CS(=O)(=O)O
InChIInChI=1S/C8H15FO5S/c1-8(2,3)7(10)14-4-6(9)5-15(11,12)13/h6H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyHVIAOOUYRRZBRB-UHFFFAOYSA-N
XLogP0.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.80
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-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid (CID 122692820) is 3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid is CC(C)(C)C(=O)OCC(F)CS(=O)(=O)O.
What is the InChIKey of 3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid?
The InChIKey is HVIAOOUYRRZBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO5S/c1-8(2,3)7(10)14-4-6(9)5-15(11,12)13/h6H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid?
3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid has a molecular weight of 242.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 122692820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).