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

C11H16F2NO4S- — CID 59349878

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone
SMILESO=C(N1CCCC2CCCCC21)C(F)(F)SOO[O-]
InChIInChI=1S/C11H17F2NO4S/c12-11(13,19-18-17-16)10(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-9,16H,1-7H2/p-1
InChIKeyQLMFGXQWEGJWBK-UHFFFAOYSA-M
MW296.32 g/mol
LogP1.63
Rot. Bonds4

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

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone (PubChem CID 59349878) has the molecular formula C11H16F2NO4S- and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone
PubChem CID59349878
Molecular FormulaC11H16F2NO4S-
Molecular Weight296.32 g/mol
Exact Mass296.08
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone
SMILESO=C(N1CCCC2CCCCC21)C(F)(F)SOO[O-]
InChIInChI=1S/C11H17F2NO4S/c12-11(13,19-18-17-16)10(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-9,16H,1-7H2/p-1
InChIKeyQLMFGXQWEGJWBK-UHFFFAOYSA-M
XLogP1.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

trans-Decahydroquinoline, N-trifluoroacetyl-
CID 62491614
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100501
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 58100502
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoropropan-1-one
CID 58122783
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone
CID 59349879
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87171098
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate
CID 162701253
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4,4-trifluorobutan-1-one
CID 97244732
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,2-trifluoroethanone
CID 102728868
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoroethanone
CID 103515401
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-difluoroethanone
CID 103516130
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2,3,3-tetrafluoropropan-1-one
CID 108059520

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone (CID 59349878) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone is O=C(N1CCCC2CCCCC21)C(F)(F)SOO[O-].
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone?
The InChIKey is QLMFGXQWEGJWBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17F2NO4S/c12-11(13,19-18-17-16)10(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-9,16H,1-7H2/p-1.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone has a molecular weight of 296.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-oxidoperoxysulfanylethanone is sourced from PubChem (CID 59349878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).