2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid

C11H17F2NO4S — CID 87171098

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(N1CCCC2CCCCC21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H17F2NO4S/c12-11(13,19(16,17)18)10(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-9H,1-7H2,(H,16,17,18)
InChIKeyLLDQBVGFFLVCPH-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.65
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 87171098) has the molecular formula C11H17F2NO4S and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID87171098
Molecular FormulaC11H17F2NO4S
Molecular Weight297.32 g/mol
Exact Mass297.08
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(N1CCCC2CCCCC21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H17F2NO4S/c12-11(13,19(16,17)18)10(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-9H,1-7H2,(H,16,17,18)
InChIKeyLLDQBVGFFLVCPH-UHFFFAOYSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid (CID 87171098) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid is O=C(N1CCCC2CCCCC21)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is LLDQBVGFFLVCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4S/c12-11(13,19(16,17)18)10(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-9H,1-7H2,(H,16,17,18).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 297.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 87171098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).