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

C16H28F9NO3S — CID 21470350

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H27N.C4HF9O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-12H2,1-3H3;(H,14,15,16)
InChIKeyDNCAHJMORWUTAS-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.23
Rot. Bonds12

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

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium (PubChem CID 21470350) has the molecular formula C16H28F9NO3S and a molecular weight of 485.45 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium
PubChem CID21470350
Molecular FormulaC16H28F9NO3S
Molecular Weight485.45 g/mol
Exact Mass485.16
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H27N.C4HF9O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-12H2,1-3H3;(H,14,15,16)
InChIKeyDNCAHJMORWUTAS-UHFFFAOYSA-N
XLogP4.23
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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;tributylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium (CID 21470350) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium is CCCC[NH+](CCCC)CCCC.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;tributylazanium?
The InChIKey is DNCAHJMORWUTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C4HF9O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-12H2,1-3H3;(H,14,15,16).
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributylazanium has a molecular weight of 485.45 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 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;tributylazanium is sourced from PubChem (CID 21470350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).