1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane

C7H13F2NO5S2 — CID 58961915

IUPAC1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)C(F)(F)SOOO
InChIInChI=1S/C7H13F2NO5S2/c8-7(9,16-15-14-11)17(12,13)10-5-3-1-2-4-6-10/h11H,1-6H2
InChIKeyVOCZJEFFCGWGIC-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.81
Rot. Bonds5

About 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane

1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane (PubChem CID 58961915) has the molecular formula C7H13F2NO5S2 and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane.

Molecular Properties

Compound Name1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane
PubChem CID58961915
Molecular FormulaC7H13F2NO5S2
Molecular Weight293.31 g/mol
Exact Mass293.02
IUPAC Name1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)C(F)(F)SOOO
InChIInChI=1S/C7H13F2NO5S2/c8-7(9,16-15-14-11)17(12,13)10-5-3-1-2-4-6-10/h11H,1-6H2
InChIKeyVOCZJEFFCGWGIC-UHFFFAOYSA-N
XLogP1.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.81
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]sulfonylazepane?
The IUPAC name of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane (CID 58961915) is 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane.
What is the SMILES notation for 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane?
The canonical SMILES for 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane is O=S(=O)(N1CCCCCC1)C(F)(F)SOOO.
What is the InChIKey of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane?
The InChIKey is VOCZJEFFCGWGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO5S2/c8-7(9,16-15-14-11)17(12,13)10-5-3-1-2-4-6-10/h11H,1-6H2.
What are the key properties of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane?
1-[difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane has a molecular weight of 293.31 g/mol, XLogP of 1.81, 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]sulfonylazepane is sourced from PubChem (CID 58961915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).