sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid

C7H12F2NaO5S — CID 86650903

IUPAC—
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O.[Na]
InChIInChI=1S/C7H12F2O5S.Na/c1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;/h4H2,1-3H3,(H,11,12,13);
InChIKeyLXOFJNMVNFBMJH-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.68
Rot. Bonds3

About sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid

sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid (PubChem CID 86650903) has the molecular formula C7H12F2NaO5S and a molecular weight of 269.22 g/mol.

Molecular Properties

Compound Namesodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid
PubChem CID86650903
Molecular FormulaC7H12F2NaO5S
Molecular Weight269.22 g/mol
Exact Mass269.03
IUPAC Name—
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O.[Na]
InChIInChI=1S/C7H12F2O5S.Na/c1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;/h4H2,1-3H3,(H,11,12,13);
InChIKeyLXOFJNMVNFBMJH-UHFFFAOYSA-N
XLogP0.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.68
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 sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid?
The IUPAC name of sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid (CID 86650903) is not available.
What is the SMILES notation for sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid?
The canonical SMILES for sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid is CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O.[Na].
What is the InChIKey of sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid?
The InChIKey is LXOFJNMVNFBMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O5S.Na/c1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;/h4H2,1-3H3,(H,11,12,13);.
What are the key properties of sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid?
sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid has a molecular weight of 269.22 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid is sourced from PubChem (CID 86650903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).