1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium

C10H20F5NO3S — CID 165045362

IUPAC1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)CCC(F)(F)F
InChIInChI=1S/C6H15N.C4H5F5O3S/c1-4-7(5-2)6-3;5-3(6,7)1-2-4(8,9)13(10,11)12/h4-6H2,1-3H3;1-2H2,(H,10,11,12)
InChIKeyOURWTGVZBKJESS-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.40
Rot. Bonds6

About 1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium

1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium (PubChem CID 165045362) has the molecular formula C10H20F5NO3S and a molecular weight of 329.33 g/mol. Its IUPAC name is 1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium.

Molecular Properties

Compound Name1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium
PubChem CID165045362
Molecular FormulaC10H20F5NO3S
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)CCC(F)(F)F
InChIInChI=1S/C6H15N.C4H5F5O3S/c1-4-7(5-2)6-3;5-3(6,7)1-2-4(8,9)13(10,11)12/h4-6H2,1-3H3;1-2H2,(H,10,11,12)
InChIKeyOURWTGVZBKJESS-UHFFFAOYSA-N
XLogP1.40
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium 1,1-difluorohexane-1-sulfonate
CID 122481859
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium
CID 21470349
1,1-difluorobutane-1-sulfonate;tetraethylazanium
CID 122481605
triethylazanium;2,2,2-trifluoroethanolate
CID 87553441
1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride
CID 141059223
azanium 1,1,2,2,5,5,5-heptafluoropentane-1-sulfonate
CID 141492025
bis(trifluoromethylsulfonyl)azanide;triethylazanium
CID 11014427
lithium 1,1,2-trifluoroethanesulfonate
CID 23700454
1-aminoethanesulfonate;triethylazanium
CID 141340656
lithium 1,1,2,2-tetrafluoropentane-1-sulfonate
CID 122481559
tetrakis(acetonitrile);nonakis(oxygen(2-));pentakis(triethylazanium);vanadium;tetrakis(vanadium(4+));tetrasulfate
CID 139173572
potassium 1,1,2,2-tetrafluoropentane-1-sulfonate
CID 122481459

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium?
The IUPAC name of 1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium (CID 165045362) is 1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium.
What is the SMILES notation for 1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium?
The canonical SMILES for 1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium is CC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)CCC(F)(F)F.
What is the InChIKey of 1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium?
The InChIKey is OURWTGVZBKJESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H5F5O3S/c1-4-7(5-2)6-3;5-3(6,7)1-2-4(8,9)13(10,11)12/h4-6H2,1-3H3;1-2H2,(H,10,11,12).
What are the key properties of 1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium?
1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium has a molecular weight of 329.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium is sourced from PubChem (CID 165045362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).