4,4-difluorobutane-1-sulfonate;tetraethylazanium

C12H27F2NO3S — CID 134207634

IUPAC4,4-difluorobutane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCC(F)F
InChIInChI=1S/C8H20N.C4H8F2O3S/c1-5-9(6-2,7-3)8-4;5-4(6)2-1-3-10(7,8)9/h5-8H2,1-4H3;4H,1-3H2,(H,7,8,9)/q+1;/p-1
InChIKeyNXSITKYRRNVDDP-UHFFFAOYSA-M
MW303.42 g/mol
LogP2.46
Rot. Bonds8

About 4,4-difluorobutane-1-sulfonate;tetraethylazanium

4,4-difluorobutane-1-sulfonate;tetraethylazanium (PubChem CID 134207634) has the molecular formula C12H27F2NO3S and a molecular weight of 303.42 g/mol. Its IUPAC name is 4,4-difluorobutane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name4,4-difluorobutane-1-sulfonate;tetraethylazanium
PubChem CID134207634
Molecular FormulaC12H27F2NO3S
Molecular Weight303.42 g/mol
Exact Mass303.17
IUPAC Name4,4-difluorobutane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCC(F)F
InChIInChI=1S/C8H20N.C4H8F2O3S/c1-5-9(6-2,7-3)8-4;5-4(6)2-1-3-10(7,8)9/h5-8H2,1-4H3;4H,1-3H2,(H,7,8,9)/q+1;/p-1
InChIKeyNXSITKYRRNVDDP-UHFFFAOYSA-M
XLogP2.46
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobutane-1-sulfonate;tetraethylazanium?
The IUPAC name of 4,4-difluorobutane-1-sulfonate;tetraethylazanium (CID 134207634) is 4,4-difluorobutane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 4,4-difluorobutane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 4,4-difluorobutane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])CCCC(F)F.
What is the InChIKey of 4,4-difluorobutane-1-sulfonate;tetraethylazanium?
The InChIKey is NXSITKYRRNVDDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H8F2O3S/c1-5-9(6-2,7-3)8-4;5-4(6)2-1-3-10(7,8)9/h5-8H2,1-4H3;4H,1-3H2,(H,7,8,9)/q+1;/p-1.
What are the key properties of 4,4-difluorobutane-1-sulfonate;tetraethylazanium?
4,4-difluorobutane-1-sulfonate;tetraethylazanium has a molecular weight of 303.42 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobutane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 134207634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).