1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium

C14H21F12NO3S — CID 122481753

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H20N.C6H2F12O3S/c1-5-9(6-2,7-3)8-4;7-1(8)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)22(19,20)21/h5-8H2,1-4H3;1H,(H,19,20,21)/q+1;/p-1
InChIKeyNUNVKGJDXNVYJC-UHFFFAOYSA-M
MW511.37 g/mol
LogP4.81
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium (PubChem CID 122481753) has the molecular formula C14H21F12NO3S and a molecular weight of 511.37 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium
PubChem CID122481753
Molecular FormulaC14H21F12NO3S
Molecular Weight511.37 g/mol
Exact Mass511.11
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H20N.C6H2F12O3S/c1-5-9(6-2,7-3)8-4;7-1(8)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)22(19,20)21/h5-8H2,1-4H3;1H,(H,19,20,21)/q+1;/p-1
InChIKeyNUNVKGJDXNVYJC-UHFFFAOYSA-M
XLogP4.81
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.81
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 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium (CID 122481753) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium?
The InChIKey is NUNVKGJDXNVYJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C6H2F12O3S/c1-5-9(6-2,7-3)8-4;7-1(8)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)22(19,20)21/h5-8H2,1-4H3;1H,(H,19,20,21)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium has a molecular weight of 511.37 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 122481753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).