1-(oxidoperoxysulfanylmethylsulfonyl)azocane

C8H16NO5S2- — CID 58898919

IUPAC1-(oxidoperoxysulfanylmethylsulfonyl)azocane
SMILESO=S(=O)(CSOO[O-])N1CCCCCCC1
InChIInChI=1S/C8H17NO5S2/c10-13-14-15-8-16(11,12)9-6-4-2-1-3-5-7-9/h10H,1-8H2/p-1
InChIKeyPEPCJGACTNESBK-UHFFFAOYSA-M
MW270.35 g/mol
LogP0.41
Rot. Bonds5

About 1-(oxidoperoxysulfanylmethylsulfonyl)azocane

1-(oxidoperoxysulfanylmethylsulfonyl)azocane (PubChem CID 58898919) has the molecular formula C8H16NO5S2- and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(oxidoperoxysulfanylmethylsulfonyl)azocane.

Molecular Properties

Compound Name1-(oxidoperoxysulfanylmethylsulfonyl)azocane
PubChem CID58898919
Molecular FormulaC8H16NO5S2-
Molecular Weight270.35 g/mol
Exact Mass270.05
IUPAC Name1-(oxidoperoxysulfanylmethylsulfonyl)azocane
SMILESO=S(=O)(CSOO[O-])N1CCCCCCC1
InChIInChI=1S/C8H17NO5S2/c10-13-14-15-8-16(11,12)9-6-4-2-1-3-5-7-9/h10H,1-8H2/p-1
InChIKeyPEPCJGACTNESBK-UHFFFAOYSA-M
XLogP0.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1-[[difluoro(oxidoperoxysulfanyl)methoxy]methylsulfonyl]piperidine
CID 58962061
1-(2-methylsulfonylethylsulfonyl)azepane
CID 64592112
1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylpiperidine
CID 59672420
4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine
CID 58898911
1-(6-piperidin-1-ylsulfonylhexylsulfonyl)piperidine
CID 4599987
4-(azepan-1-ylsulfonyl)butan-1-amine
CID 28704736
2-(azepan-1-ylsulfonyl)ethanamine
CID 22692377
(E)-1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfanyloxyperoxy)ethanimine
CID 91045554
piperidine-1-sulfonic acid
CID 558632
1-(2-pyrrolidin-1-ylethylsulfonyl)piperidine
CID 90877511
2-(azepan-1-ylsulfonyl)ethanesulfonyl chloride
CID 165475141
4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine
CID 58898878

Frequently Asked Questions

What is the IUPAC name of 1-(oxidoperoxysulfanylmethylsulfonyl)azocane?
The IUPAC name of 1-(oxidoperoxysulfanylmethylsulfonyl)azocane (CID 58898919) is 1-(oxidoperoxysulfanylmethylsulfonyl)azocane.
What is the SMILES notation for 1-(oxidoperoxysulfanylmethylsulfonyl)azocane?
The canonical SMILES for 1-(oxidoperoxysulfanylmethylsulfonyl)azocane is O=S(=O)(CSOO[O-])N1CCCCCCC1.
What is the InChIKey of 1-(oxidoperoxysulfanylmethylsulfonyl)azocane?
The InChIKey is PEPCJGACTNESBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO5S2/c10-13-14-15-8-16(11,12)9-6-4-2-1-3-5-7-9/h10H,1-8H2/p-1.
What are the key properties of 1-(oxidoperoxysulfanylmethylsulfonyl)azocane?
1-(oxidoperoxysulfanylmethylsulfonyl)azocane has a molecular weight of 270.35 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxidoperoxysulfanylmethylsulfonyl)azocane is sourced from PubChem (CID 58898919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).