1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium

C8H12F9NO3S — CID 22620600

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium
SMILESC[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C4H12N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-5(2,3)4/h(H,14,15,16);1-4H3/q;+1/p-1
InChIKeyCTSUDZFWVQIOHC-UHFFFAOYSA-M
MW373.24 g/mol
LogP2.28
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium (PubChem CID 22620600) has the molecular formula C8H12F9NO3S and a molecular weight of 373.24 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium
PubChem CID22620600
Molecular FormulaC8H12F9NO3S
Molecular Weight373.24 g/mol
Exact Mass373.04
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium
SMILESC[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C4H12N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-5(2,3)4/h(H,14,15,16);1-4H3/q;+1/p-1
InChIKeyCTSUDZFWVQIOHC-UHFFFAOYSA-M
XLogP2.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.28
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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium (CID 22620600) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium is C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium?
The InChIKey is CTSUDZFWVQIOHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HF9O3S.C4H12N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-5(2,3)4/h(H,14,15,16);1-4H3/q;+1/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium has a molecular weight of 373.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetramethylazanium is sourced from PubChem (CID 22620600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).