1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium

C12H23F2NO5S — CID 86660800

IUPAC1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C6H8F2O5S.C6H15N/c1-4(2)5(9)13-3-6(7,8)14(10,11)12;1-4-7(5-2)6-3/h1,3H2,2H3,(H,10,11,12);4-6H2,1-3H3
InChIKeyBKZVDYBZILBKLF-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.17
Rot. Bonds7

About 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium (PubChem CID 86660800) has the molecular formula C12H23F2NO5S and a molecular weight of 331.38 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium
PubChem CID86660800
Molecular FormulaC12H23F2NO5S
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C6H8F2O5S.C6H15N/c1-4(2)5(9)13-3-6(7,8)14(10,11)12;1-4-7(5-2)6-3/h1,3H2,2H3,(H,10,11,12);4-6H2,1-3H3
InChIKeyBKZVDYBZILBKLF-UHFFFAOYSA-N
XLogP0.17
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium?
The IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium (CID 86660800) is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium.
What is the SMILES notation for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium?
The canonical SMILES for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC[NH+](CC)CC.
What is the InChIKey of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium?
The InChIKey is BKZVDYBZILBKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O5S.C6H15N/c1-4(2)5(9)13-3-6(7,8)14(10,11)12;1-4-7(5-2)6-3/h1,3H2,2H3,(H,10,11,12);4-6H2,1-3H3.
What are the key properties of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium?
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium has a molecular weight of 331.38 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triethylazanium is sourced from PubChem (CID 86660800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).