2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium

C13H27F2NO4S — CID 86650902

IUPAC2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C7H12F2O4S.C6H15N/c1-6(2,3)5(10)13-4-7(8,9)14(11)12;1-4-7(5-2)6-3/h4H2,1-3H3,(H,11,12);4-6H2,1-3H3
InChIKeyKMKFHLOMWJSODW-UHFFFAOYSA-N
MW331.43 g/mol
LogP0.98
Rot. Bonds6

About 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium

2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium (PubChem CID 86650902) has the molecular formula C13H27F2NO4S and a molecular weight of 331.43 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium
PubChem CID86650902
Molecular FormulaC13H27F2NO4S
Molecular Weight331.43 g/mol
Exact Mass331.16
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C7H12F2O4S.C6H15N/c1-6(2,3)5(10)13-4-7(8,9)14(11)12;1-4-7(5-2)6-3/h4H2,1-3H3,(H,11,12);4-6H2,1-3H3
InChIKeyKMKFHLOMWJSODW-UHFFFAOYSA-N
XLogP0.98
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium (CID 86650902) is 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium is CC(C)(C)C(=O)OCC(F)(F)S(=O)[O-].CC[NH+](CC)CC.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium?
The InChIKey is KMKFHLOMWJSODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O4S.C6H15N/c1-6(2,3)5(10)13-4-7(8,9)14(11)12;1-4-7(5-2)6-3/h4H2,1-3H3,(H,11,12);4-6H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium?
2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium has a molecular weight of 331.43 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinate;triethylazanium is sourced from PubChem (CID 86650902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).