1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid

C11H18F2O7S — CID 58391657

IUPAC1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid
SMILESCC(C)C(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H18F2O7S/c1-7(2)10(3,4)8(14)19-5-6-20-9(15)11(12,13)21(16,17)18/h7H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyQAKVMDIQAVEJPZ-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.24
Rot. Bonds7

About 1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid (PubChem CID 58391657) has the molecular formula C11H18F2O7S and a molecular weight of 332.32 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid
PubChem CID58391657
Molecular FormulaC11H18F2O7S
Molecular Weight332.32 g/mol
Exact Mass332.07
IUPAC Name1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid
SMILESCC(C)C(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H18F2O7S/c1-7(2)10(3,4)8(14)19-5-6-20-9(15)11(12,13)21(16,17)18/h7H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyQAKVMDIQAVEJPZ-UHFFFAOYSA-N
XLogP1.24
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid (CID 58391657) is 1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid is CC(C)C(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid?
The InChIKey is QAKVMDIQAVEJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O7S/c1-7(2)10(3,4)8(14)19-5-6-20-9(15)11(12,13)21(16,17)18/h7H,5-6H2,1-4H3,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid has a molecular weight of 332.32 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-(2,2,3-trimethylbutanoyloxy)ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58391657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).