1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone

C19H21NO4S — CID 58627743

IUPAC1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone
SMILESCC(=O)c1cc(SOON)c(Oc2ccccc2)c(C2CCCC2)c1
InChIInChI=1S/C19H21NO4S/c1-13(21)15-11-17(14-7-5-6-8-14)19(18(12-15)25-24-23-20)22-16-9-3-2-4-10-16/h2-4,9-12,14H,5-8,20H2,1H3
InChIKeyWOYLLLQJOFIXPJ-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.17
Rot. Bonds7

About 1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone

1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone (PubChem CID 58627743) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone
PubChem CID58627743
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone
SMILESCC(=O)c1cc(SOON)c(Oc2ccccc2)c(C2CCCC2)c1
InChIInChI=1S/C19H21NO4S/c1-13(21)15-11-17(14-7-5-6-8-14)19(18(12-15)25-24-23-20)22-16-9-3-2-4-10-16/h2-4,9-12,14H,5-8,20H2,1H3
InChIKeyWOYLLLQJOFIXPJ-UHFFFAOYSA-N
XLogP5.17
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.17
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-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone?
The IUPAC name of 1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone (CID 58627743) is 1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone?
The canonical SMILES for 1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone is CC(=O)c1cc(SOON)c(Oc2ccccc2)c(C2CCCC2)c1.
What is the InChIKey of 1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone?
The InChIKey is WOYLLLQJOFIXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13(21)15-11-17(14-7-5-6-8-14)19(18(12-15)25-24-23-20)22-16-9-3-2-4-10-16/h2-4,9-12,14H,5-8,20H2,1H3.
What are the key properties of 1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone?
1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone has a molecular weight of 359.45 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone is sourced from PubChem (CID 58627743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).