2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride

C11H16F3NO3S — CID 58100593

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride
SMILESO=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C11H16F3NO3S/c12-11(13,19(14,17)18)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h8-9H,1-7H2
InChIKeyROXYGVNYZQAJGR-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.92
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride (PubChem CID 58100593) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride
PubChem CID58100593
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride
SMILESO=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C11H16F3NO3S/c12-11(13,19(14,17)18)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h8-9H,1-7H2
InChIKeyROXYGVNYZQAJGR-UHFFFAOYSA-N
XLogP1.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride (CID 58100593) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride is O=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)F.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride?
The InChIKey is ROXYGVNYZQAJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3S/c12-11(13,19(14,17)18)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h8-9H,1-7H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride has a molecular weight of 299.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 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-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride is sourced from PubChem (CID 58100593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).