1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C10H16F2NO5S2- — CID 58961835

IUPAC1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(N1CCCC2CCCCC21)C(F)(F)SOO[O-]
InChIInChI=1S/C10H17F2NO5S2/c11-10(12,19-18-17-14)20(15,16)13-7-3-5-8-4-1-2-6-9(8)13/h8-9,14H,1-7H2/p-1
InChIKeyMWCVEVTXFMNRMG-UHFFFAOYSA-M
MW332.37 g/mol
LogP1.39
Rot. Bonds5

About 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 58961835) has the molecular formula C10H16F2NO5S2- and a molecular weight of 332.37 g/mol. Its IUPAC name is 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID58961835
Molecular FormulaC10H16F2NO5S2-
Molecular Weight332.37 g/mol
Exact Mass332.04
IUPAC Name1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(N1CCCC2CCCCC21)C(F)(F)SOO[O-]
InChIInChI=1S/C10H17F2NO5S2/c11-10(12,19-18-17-14)20(15,16)13-7-3-5-8-4-1-2-6-9(8)13/h8-9,14H,1-7H2/p-1
InChIKeyMWCVEVTXFMNRMG-UHFFFAOYSA-M
XLogP1.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58122701
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122728
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58122729
3-(Decahydroisoquinoline-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122735
1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58435925
1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58961836
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methanesulfonic acid
CID 88487399
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl(difluoro)methanesulfonic acid
CID 88487535
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 88487575
1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 88575274
1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 88916717
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid
CID 89153485

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 58961835) is 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=S(=O)(N1CCCC2CCCCC21)C(F)(F)SOO[O-].
What is the InChIKey of 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is MWCVEVTXFMNRMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17F2NO5S2/c11-10(12,19-18-17-14)20(15,16)13-7-3-5-8-4-1-2-6-9(8)13/h8-9,14H,1-7H2/p-1.
What are the key properties of 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 332.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 58961835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).