1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium

C8H13F9NO3S+ — CID 86588804

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;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
InChIKeyCTSUDZFWVQIOHC-UHFFFAOYSA-N
MW374.25 g/mol
LogP2.62
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium (PubChem CID 86588804) has the molecular formula C8H13F9NO3S+ and a molecular weight of 374.25 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium
PubChem CID86588804
Molecular FormulaC8H13F9NO3S+
Molecular Weight374.25 g/mol
Exact Mass374.05
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;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
InChIKeyCTSUDZFWVQIOHC-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

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1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide
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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium (CID 86588804) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;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-sulfonic acid;tetramethylazanium?
The InChIKey is CTSUDZFWVQIOHC-UHFFFAOYSA-N. 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.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium has a molecular weight of 374.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetramethylazanium is sourced from PubChem (CID 86588804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).