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

C11H16F2NO4S- — CID 162701253

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H17F2NO4S/c12-11(13,19(16,17)18)10(15)14-6-5-8-3-1-2-4-9(8)7-14/h8-9H,1-7H2,(H,16,17,18)/p-1
InChIKeyZLTXMSHHZMOASJ-UHFFFAOYSA-M
MW296.32 g/mol
LogP1.16
Rot. Bonds2

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 162701253) has the molecular formula C11H16F2NO4S- and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate
PubChem CID162701253
Molecular FormulaC11H16F2NO4S-
Molecular Weight296.32 g/mol
Exact Mass296.08
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H17F2NO4S/c12-11(13,19(16,17)18)10(15)14-6-5-8-3-1-2-4-9(8)7-14/h8-9H,1-7H2,(H,16,17,18)/p-1
InChIKeyZLTXMSHHZMOASJ-UHFFFAOYSA-M
XLogP1.16
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate (CID 162701253) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate is O=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is ZLTXMSHHZMOASJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17F2NO4S/c12-11(13,19(16,17)18)10(15)14-6-5-8-3-1-2-4-9(8)7-14/h8-9H,1-7H2,(H,16,17,18)/p-1.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 296.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-oxoethanesulfonate is sourced from PubChem (CID 162701253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).