1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium

C8H16F5NO3S — CID 22935097

IUPAC1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium
SMILESCC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].C[N+](C)(C)C
InChIInChI=1S/C4H5F5O3S.C4H12N/c1-2(5)3(6,7)4(8,9)13(10,11)12;1-5(2,3)4/h2H,1H3,(H,10,11,12);1-4H3/q;+1/p-1
InChIKeyWSSFATDRZRDFRR-UHFFFAOYSA-M
MW301.28 g/mol
LogP1.44
Rot. Bonds3

About 1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium

1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium (PubChem CID 22935097) has the molecular formula C8H16F5NO3S and a molecular weight of 301.28 g/mol. Its IUPAC name is 1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium.

Molecular Properties

Compound Name1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium
PubChem CID22935097
Molecular FormulaC8H16F5NO3S
Molecular Weight301.28 g/mol
Exact Mass301.08
IUPAC Name1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium
SMILESCC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].C[N+](C)(C)C
InChIInChI=1S/C4H5F5O3S.C4H12N/c1-2(5)3(6,7)4(8,9)13(10,11)12;1-5(2,3)4/h2H,1H3,(H,10,11,12);1-4H3/q;+1/p-1
InChIKeyWSSFATDRZRDFRR-UHFFFAOYSA-M
XLogP1.44
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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 1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium?
The IUPAC name of 1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium (CID 22935097) is 1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium.
What is the SMILES notation for 1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium?
The canonical SMILES for 1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium is CC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].C[N+](C)(C)C.
What is the InChIKey of 1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium?
The InChIKey is WSSFATDRZRDFRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5F5O3S.C4H12N/c1-2(5)3(6,7)4(8,9)13(10,11)12;1-5(2,3)4/h2H,1H3,(H,10,11,12);1-4H3/q;+1/p-1.
What are the key properties of 1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium?
1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium has a molecular weight of 301.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3-pentafluorobutane-1-sulfonate;tetramethylazanium is sourced from PubChem (CID 22935097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).