5,5-difluoropentane-1-sulfonate;tetraethylazanium

C13H29F2NO3S — CID 134207209

IUPAC5,5-difluoropentane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCCC(F)F
InChIInChI=1S/C8H20N.C5H10F2O3S/c1-5-9(6-2,7-3)8-4;6-5(7)3-1-2-4-11(8,9)10/h5-8H2,1-4H3;5H,1-4H2,(H,8,9,10)/q+1;/p-1
InChIKeyCWKTVZCBNSSMAT-UHFFFAOYSA-M
MW317.44 g/mol
LogP2.85
Rot. Bonds9

About 5,5-difluoropentane-1-sulfonate;tetraethylazanium

5,5-difluoropentane-1-sulfonate;tetraethylazanium (PubChem CID 134207209) has the molecular formula C13H29F2NO3S and a molecular weight of 317.44 g/mol. Its IUPAC name is 5,5-difluoropentane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name5,5-difluoropentane-1-sulfonate;tetraethylazanium
PubChem CID134207209
Molecular FormulaC13H29F2NO3S
Molecular Weight317.44 g/mol
Exact Mass317.18
IUPAC Name5,5-difluoropentane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCCC(F)F
InChIInChI=1S/C8H20N.C5H10F2O3S/c1-5-9(6-2,7-3)8-4;6-5(7)3-1-2-4-11(8,9)10/h5-8H2,1-4H3;5H,1-4H2,(H,8,9,10)/q+1;/p-1
InChIKeyCWKTVZCBNSSMAT-UHFFFAOYSA-M
XLogP2.85
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5,5-difluoropentane-1-sulfonate;tetraethylazanium?
The IUPAC name of 5,5-difluoropentane-1-sulfonate;tetraethylazanium (CID 134207209) is 5,5-difluoropentane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 5,5-difluoropentane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 5,5-difluoropentane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])CCCCC(F)F.
What is the InChIKey of 5,5-difluoropentane-1-sulfonate;tetraethylazanium?
The InChIKey is CWKTVZCBNSSMAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C5H10F2O3S/c1-5-9(6-2,7-3)8-4;6-5(7)3-1-2-4-11(8,9)10/h5-8H2,1-4H3;5H,1-4H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of 5,5-difluoropentane-1-sulfonate;tetraethylazanium?
5,5-difluoropentane-1-sulfonate;tetraethylazanium has a molecular weight of 317.44 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoropentane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 134207209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).