(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C12H12F9NO3S — CID 12038243

IUPAC(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCN1C2C=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1CC2
InChIInChI=1S/C12H12F9NO3S/c1-22-6-2-3-7(22)5-8(4-6)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h4,6-7H,2-3,5H2,1H3
InChIKeyDFBQQODXGKKRMZ-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.51
Rot. Bonds5

About (8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 12038243) has the molecular formula C12H12F9NO3S and a molecular weight of 421.28 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID12038243
Molecular FormulaC12H12F9NO3S
Molecular Weight421.28 g/mol
Exact Mass421.04
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCN1C2C=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1CC2
InChIInChI=1S/C12H12F9NO3S/c1-22-6-2-3-7(22)5-8(4-6)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h4,6-7H,2-3,5H2,1H3
InChIKeyDFBQQODXGKKRMZ-UHFFFAOYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 12038243) is (8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CN1C2C=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1CC2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is DFBQQODXGKKRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F9NO3S/c1-22-6-2-3-7(22)5-8(4-6)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h4,6-7H,2-3,5H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 421.28 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 12038243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).