2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate

C12H14O6S — CID 160633898

IUPAC2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOOS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O6S/c1-10(2)12(13)16-8-9-17-18-19(14,15)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyZJWACUGPHFGQDB-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.44
Rot. Bonds7

About 2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate

2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate (PubChem CID 160633898) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
PubChem CID160633898
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOOS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O6S/c1-10(2)12(13)16-8-9-17-18-19(14,15)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyZJWACUGPHFGQDB-UHFFFAOYSA-N
XLogP1.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate (CID 160633898) is 2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOOS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate?
The InChIKey is ZJWACUGPHFGQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-10(2)12(13)16-8-9-17-18-19(14,15)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3.
What are the key properties of 2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate?
2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate has a molecular weight of 286.31 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 160633898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).