1,1-difluorobutane-1-sulfonate;tetraethylazanium

C12H27F2NO3S — CID 122481605

IUPAC1,1-difluorobutane-1-sulfonate;tetraethylazanium
SMILESCCCC(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C4H8F2O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(5,6)10(7,8)9/h5-8H2,1-4H3;2-3H2,1H3,(H,7,8,9)/q+1;/p-1
InChIKeyPTYGLDQTQPLPKJ-UHFFFAOYSA-M
MW303.42 g/mol
LogP2.81
Rot. Bonds7

About 1,1-difluorobutane-1-sulfonate;tetraethylazanium

1,1-difluorobutane-1-sulfonate;tetraethylazanium (PubChem CID 122481605) has the molecular formula C12H27F2NO3S and a molecular weight of 303.42 g/mol. Its IUPAC name is 1,1-difluorobutane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1-difluorobutane-1-sulfonate;tetraethylazanium
PubChem CID122481605
Molecular FormulaC12H27F2NO3S
Molecular Weight303.42 g/mol
Exact Mass303.17
IUPAC Name1,1-difluorobutane-1-sulfonate;tetraethylazanium
SMILESCCCC(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C4H8F2O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(5,6)10(7,8)9/h5-8H2,1-4H3;2-3H2,1H3,(H,7,8,9)/q+1;/p-1
InChIKeyPTYGLDQTQPLPKJ-UHFFFAOYSA-M
XLogP2.81
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 1,1-difluorohexane-1-sulfonate
CID 122481859
10-fluoropentacosane-10-sulfonate;tetraethylazanium
CID 175157092
1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium
CID 122481488
1,1,2,2,3,3-hexafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481434
sodium;tetraethylazanium;sulfate
CID 139985326
1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium
CID 141492168
lithium 1,1,2,2-tetrafluoropentane-1-sulfonate
CID 122481559
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium
CID 87186931
1,1,2,2,3-pentafluoropentane-1-sulfonate;tetraethylazanium
CID 122481508
1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate
CID 173083838
tetraethylazanium;2,2,3,3-tetrafluorobutane-1-sulfonate
CID 145140201
1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium
CID 165045362

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorobutane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1-difluorobutane-1-sulfonate;tetraethylazanium (CID 122481605) is 1,1-difluorobutane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1-difluorobutane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1-difluorobutane-1-sulfonate;tetraethylazanium is CCCC(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of 1,1-difluorobutane-1-sulfonate;tetraethylazanium?
The InChIKey is PTYGLDQTQPLPKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H8F2O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(5,6)10(7,8)9/h5-8H2,1-4H3;2-3H2,1H3,(H,7,8,9)/q+1;/p-1.
What are the key properties of 1,1-difluorobutane-1-sulfonate;tetraethylazanium?
1,1-difluorobutane-1-sulfonate;tetraethylazanium has a molecular weight of 303.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorobutane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 122481605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).