1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid

C5H10F2O6S2 — CID 59266963

IUPAC1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid
SMILESCC(C)S(=O)(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H10F2O6S2/c1-4(2)14(8,9)13-3-5(6,7)15(10,11)12/h4H,3H2,1-2H3,(H,10,11,12)
InChIKeyTXLGBSMLNGWTCJ-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.22
Rot. Bonds5

About 1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid

1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid (PubChem CID 59266963) has the molecular formula C5H10F2O6S2 and a molecular weight of 268.26 g/mol. Its IUPAC name is 1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid
PubChem CID59266963
Molecular FormulaC5H10F2O6S2
Molecular Weight268.26 g/mol
Exact Mass267.99
IUPAC Name1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid
SMILESCC(C)S(=O)(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H10F2O6S2/c1-4(2)14(8,9)13-3-5(6,7)15(10,11)12/h4H,3H2,1-2H3,(H,10,11,12)
InChIKeyTXLGBSMLNGWTCJ-UHFFFAOYSA-N
XLogP0.22
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid (CID 59266963) is 1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid is CC(C)S(=O)(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid?
The InChIKey is TXLGBSMLNGWTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2O6S2/c1-4(2)14(8,9)13-3-5(6,7)15(10,11)12/h4H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid?
1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid has a molecular weight of 268.26 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid is sourced from PubChem (CID 59266963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).