1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium

C12H16F13NO3S — CID 21114099

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF13O3S.C6H15N/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;1-4-7(5-2)6-3/h(H,20,21,22);4-6H2,1-3H3
InChIKeyUZCCMCYUIFRHDR-UHFFFAOYSA-N
MW501.31 g/mol
LogP3.16
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium (PubChem CID 21114099) has the molecular formula C12H16F13NO3S and a molecular weight of 501.31 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium
PubChem CID21114099
Molecular FormulaC12H16F13NO3S
Molecular Weight501.31 g/mol
Exact Mass501.06
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF13O3S.C6H15N/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;1-4-7(5-2)6-3/h(H,20,21,22);4-6H2,1-3H3
InChIKeyUZCCMCYUIFRHDR-UHFFFAOYSA-N
XLogP3.16
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.31
LogP ≤ 53.16
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 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium (CID 21114099) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium is CC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium?
The InChIKey is UZCCMCYUIFRHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF13O3S.C6H15N/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;1-4-7(5-2)6-3/h(H,20,21,22);4-6H2,1-3H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium has a molecular weight of 501.31 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triethylazanium is sourced from PubChem (CID 21114099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).