[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H13F12NO4S — CID 11249561

IUPAC[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C15H13F12NO4S/c1-10(2,3)9-8(31-4)6(5-7(28-9)11(16,17)18)32-33(29,30)15(26,27)13(21,22)12(19,20)14(23,24)25/h5H,1-4H3
InChIKeyPLLXZBUSOCKUME-UHFFFAOYSA-N
MW531.32 g/mol
LogP5.54
Rot. Bonds6

About [2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 11249561) has the molecular formula C15H13F12NO4S and a molecular weight of 531.32 g/mol. Its IUPAC name is [2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID11249561
Molecular FormulaC15H13F12NO4S
Molecular Weight531.32 g/mol
Exact Mass531.04
IUPAC Name[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C15H13F12NO4S/c1-10(2,3)9-8(31-4)6(5-7(28-9)11(16,17)18)32-33(29,30)15(26,27)13(21,22)12(19,20)14(23,24)25/h5H,1-4H3
InChIKeyPLLXZBUSOCKUME-UHFFFAOYSA-N
XLogP5.54
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.32
LogP ≤ 55.54
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 [2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 11249561) is [2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)F)nc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is PLLXZBUSOCKUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F12NO4S/c1-10(2,3)9-8(31-4)6(5-7(28-9)11(16,17)18)32-33(29,30)15(26,27)13(21,22)12(19,20)14(23,24)25/h5H,1-4H3.
What are the key properties of [2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 531.32 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 11249561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).