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

C10H17F2NO5S2 — CID 58961836

IUPAC1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(N1CCCC2CCCCC21)C(F)(F)SOOO
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
InChIKeyMWCVEVTXFMNRMG-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.59
Rot. Bonds5

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

1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 58961836) has the molecular formula C10H17F2NO5S2 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID58961836
Molecular FormulaC10H17F2NO5S2
Molecular Weight333.38 g/mol
Exact Mass333.05
IUPAC Name1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(N1CCCC2CCCCC21)C(F)(F)SOOO
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
InChIKeyMWCVEVTXFMNRMG-UHFFFAOYSA-N
XLogP2.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 58961836) is 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=S(=O)(N1CCCC2CCCCC21)C(F)(F)SOOO.
What is the InChIKey of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is MWCVEVTXFMNRMG-UHFFFAOYSA-N. 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.
What are the key properties of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 333.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 58961836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).