(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate

C11H14O5S — CID 154216478

IUPAC(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate
SMILESCC(=O)OOS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C11H14O5S/c1-7-5-8(2)11(9(3)6-7)17(13,14)16-15-10(4)12/h5-6H,1-4H3
InChIKeyBJRMUSDDTLXIOK-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.80
Rot. Bonds3

About (2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate

(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate (PubChem CID 154216478) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate
PubChem CID154216478
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate
SMILESCC(=O)OOS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C11H14O5S/c1-7-5-8(2)11(9(3)6-7)17(13,14)16-15-10(4)12/h5-6H,1-4H3
InChIKeyBJRMUSDDTLXIOK-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate?
The IUPAC name of (2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate (CID 154216478) is (2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate.
What is the SMILES notation for (2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate?
The canonical SMILES for (2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate is CC(=O)OOS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate?
The InChIKey is BJRMUSDDTLXIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-7-5-8(2)11(9(3)6-7)17(13,14)16-15-10(4)12/h5-6H,1-4H3.
What are the key properties of (2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate?
(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate has a molecular weight of 258.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate is sourced from PubChem (CID 154216478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).