1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid

C7H12F2O5S — CID 142703089

IUPAC1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid
SMILESCC(OC(=O)C(C)(C)C(F)F)S(=O)(=O)O
InChIInChI=1S/C7H12F2O5S/c1-4(15(11,12)13)14-6(10)7(2,3)5(8)9/h4-5H,1-3H3,(H,11,12,13)
InChIKeyORJJGKFEXFEQLV-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.05
Rot. Bonds4

About 1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid

1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid (PubChem CID 142703089) has the molecular formula C7H12F2O5S and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid
PubChem CID142703089
Molecular FormulaC7H12F2O5S
Molecular Weight246.23 g/mol
Exact Mass246.04
IUPAC Name1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid
SMILESCC(OC(=O)C(C)(C)C(F)F)S(=O)(=O)O
InChIInChI=1S/C7H12F2O5S/c1-4(15(11,12)13)14-6(10)7(2,3)5(8)9/h4-5H,1-3H3,(H,11,12,13)
InChIKeyORJJGKFEXFEQLV-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
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 1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid?
The IUPAC name of 1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid (CID 142703089) is 1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid.
What is the SMILES notation for 1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid?
The canonical SMILES for 1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid is CC(OC(=O)C(C)(C)C(F)F)S(=O)(=O)O.
What is the InChIKey of 1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid?
The InChIKey is ORJJGKFEXFEQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O5S/c1-4(15(11,12)13)14-6(10)7(2,3)5(8)9/h4-5H,1-3H3,(H,11,12,13).
What are the key properties of 1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid?
1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid has a molecular weight of 246.23 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid is sourced from PubChem (CID 142703089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).