4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine

C9H19NO7S2 — CID 58898911

IUPAC4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine
SMILESCOOOSCS(=O)(=O)N1CCC(OC)(OC)CC1
InChIInChI=1S/C9H19NO7S2/c1-13-9(14-2)4-6-10(7-5-9)19(11,12)8-18-17-16-15-3/h4-8H2,1-3H3
InChIKeyHTENKYCDBDMCDX-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.52
Rot. Bonds8

About 4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine

4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine (PubChem CID 58898911) has the molecular formula C9H19NO7S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine
PubChem CID58898911
Molecular FormulaC9H19NO7S2
Molecular Weight317.39 g/mol
Exact Mass317.06
IUPAC Name4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine
SMILESCOOOSCS(=O)(=O)N1CCC(OC)(OC)CC1
InChIInChI=1S/C9H19NO7S2/c1-13-9(14-2)4-6-10(7-5-9)19(11,12)8-18-17-16-15-3/h4-8H2,1-3H3
InChIKeyHTENKYCDBDMCDX-UHFFFAOYSA-N
XLogP0.52
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine?
The IUPAC name of 4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine (CID 58898911) is 4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine.
What is the SMILES notation for 4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine?
The canonical SMILES for 4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine is COOOSCS(=O)(=O)N1CCC(OC)(OC)CC1.
What is the InChIKey of 4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine?
The InChIKey is HTENKYCDBDMCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO7S2/c1-13-9(14-2)4-6-10(7-5-9)19(11,12)8-18-17-16-15-3/h4-8H2,1-3H3.
What are the key properties of 4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine?
4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine has a molecular weight of 317.39 g/mol, XLogP of 0.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine is sourced from PubChem (CID 58898911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).