(6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C17H13F9N2O3S — CID 101479021

IUPAC(6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCc1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C)c(-c2ccccn2)n1
InChIInChI=1S/C17H13F9N2O3S/c1-3-10-8-12(9(2)13(28-10)11-6-4-5-7-27-11)31-32(29,30)17(25,26)15(20,21)14(18,19)16(22,23)24/h4-8H,3H2,1-2H3
InChIKeyGMAJTZOXZNFKDA-UHFFFAOYSA-N
MW496.35 g/mol
LogP5.15
Rot. Bonds7

About (6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 101479021) has the molecular formula C17H13F9N2O3S and a molecular weight of 496.35 g/mol. Its IUPAC name is (6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID101479021
Molecular FormulaC17H13F9N2O3S
Molecular Weight496.35 g/mol
Exact Mass496.05
IUPAC Name(6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCc1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C)c(-c2ccccn2)n1
InChIInChI=1S/C17H13F9N2O3S/c1-3-10-8-12(9(2)13(28-10)11-6-4-5-7-27-11)31-32(29,30)17(25,26)15(20,21)14(18,19)16(22,23)24/h4-8H,3H2,1-2H3
InChIKeyGMAJTZOXZNFKDA-UHFFFAOYSA-N
XLogP5.15
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 101479021) is (6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCc1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C)c(-c2ccccn2)n1.
What is the InChIKey of (6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is GMAJTZOXZNFKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F9N2O3S/c1-3-10-8-12(9(2)13(28-10)11-6-4-5-7-27-11)31-32(29,30)17(25,26)15(20,21)14(18,19)16(22,23)24/h4-8H,3H2,1-2H3.
What are the key properties of (6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 496.35 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-3-methyl-2-pyridin-2-yl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 101479021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).