[1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate

C16H26O10S2 — CID 175335048

IUPAC[1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate
SMILESCC(=O)OS(=O)(=O)C1(OOC2(S(=O)(=O)OC(C)=O)CCCCC2)CCCCC1
InChIInChI=1S/C16H26O10S2/c1-13(17)23-27(19,20)15(9-5-3-6-10-15)25-26-16(11-7-4-8-12-16)28(21,22)24-14(2)18/h3-12H2,1-2H3
InChIKeyLYQFZLNVLAUONA-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.04
Rot. Bonds7

About [1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate

[1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate (PubChem CID 175335048) has the molecular formula C16H26O10S2 and a molecular weight of 442.51 g/mol. Its IUPAC name is [1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate.

Molecular Properties

Compound Name[1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate
PubChem CID175335048
Molecular FormulaC16H26O10S2
Molecular Weight442.51 g/mol
Exact Mass442.10
IUPAC Name[1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate
SMILESCC(=O)OS(=O)(=O)C1(OOC2(S(=O)(=O)OC(C)=O)CCCCC2)CCCCC1
InChIInChI=1S/C16H26O10S2/c1-13(17)23-27(19,20)15(9-5-3-6-10-15)25-26-16(11-7-4-8-12-16)28(21,22)24-14(2)18/h3-12H2,1-2H3
InChIKeyLYQFZLNVLAUONA-UHFFFAOYSA-N
XLogP2.04
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate?
The IUPAC name of [1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate (CID 175335048) is [1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate.
What is the SMILES notation for [1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate?
The canonical SMILES for [1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate is CC(=O)OS(=O)(=O)C1(OOC2(S(=O)(=O)OC(C)=O)CCCCC2)CCCCC1.
What is the InChIKey of [1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate?
The InChIKey is LYQFZLNVLAUONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O10S2/c1-13(17)23-27(19,20)15(9-5-3-6-10-15)25-26-16(11-7-4-8-12-16)28(21,22)24-14(2)18/h3-12H2,1-2H3.
What are the key properties of [1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate?
[1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate has a molecular weight of 442.51 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyloxysulfonylcyclohexyl)peroxycyclohexyl]sulfonyl acetate is sourced from PubChem (CID 175335048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).