1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide

C12H25F9N2O4S — CID 142715792

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide
SMILESC[N+](C)(C)C.C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[OH-]
InChIInChI=1S/C4HF9O3S.2C4H12N.H2O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2*1-5(2,3)4;/h(H,14,15,16);2*1-4H3;1H2/q;2*+1;/p-2
InChIKeyBJOOVIBIEMZRMG-UHFFFAOYSA-L
MW464.39 g/mol
LogP2.43
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide (PubChem CID 142715792) has the molecular formula C12H25F9N2O4S and a molecular weight of 464.39 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide
PubChem CID142715792
Molecular FormulaC12H25F9N2O4S
Molecular Weight464.39 g/mol
Exact Mass464.14
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide
SMILESC[N+](C)(C)C.C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[OH-]
InChIInChI=1S/C4HF9O3S.2C4H12N.H2O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2*1-5(2,3)4;/h(H,14,15,16);2*1-4H3;1H2/q;2*+1;/p-2
InChIKeyBJOOVIBIEMZRMG-UHFFFAOYSA-L
XLogP2.43
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;bis(tetramethylazanium);hydroxide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide (CID 142715792) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide is C[N+](C)(C)C.C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[OH-].
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide?
The InChIKey is BJOOVIBIEMZRMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C4HF9O3S.2C4H12N.H2O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2*1-5(2,3)4;/h(H,14,15,16);2*1-4H3;1H2/q;2*+1;/p-2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide has a molecular weight of 464.39 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(tetramethylazanium);hydroxide is sourced from PubChem (CID 142715792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).