[3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate

C22H18O7S — CID 173059894

IUPAC[3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate
SMILESCOC=C(C(=O)OOc1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C22H18O7S/c1-26-16-21(17-9-4-2-5-10-17)22(23)28-27-18-11-8-12-19(15-18)29-30(24,25)20-13-6-3-7-14-20/h2-16H,1H3
InChIKeyOULJFGZIVCTJPW-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.98
Rot. Bonds8

About [3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate

[3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate (PubChem CID 173059894) has the molecular formula C22H18O7S and a molecular weight of 426.45 g/mol. Its IUPAC name is [3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate.

Molecular Properties

Compound Name[3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate
PubChem CID173059894
Molecular FormulaC22H18O7S
Molecular Weight426.45 g/mol
Exact Mass426.08
IUPAC Name[3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate
SMILESCOC=C(C(=O)OOc1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C22H18O7S/c1-26-16-21(17-9-4-2-5-10-17)22(23)28-27-18-11-8-12-19(15-18)29-30(24,25)20-13-6-3-7-14-20/h2-16H,1H3
InChIKeyOULJFGZIVCTJPW-UHFFFAOYSA-N
XLogP3.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate?
The IUPAC name of [3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate (CID 173059894) is [3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate.
What is the SMILES notation for [3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate?
The canonical SMILES for [3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate is COC=C(C(=O)OOc1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate?
The InChIKey is OULJFGZIVCTJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O7S/c1-26-16-21(17-9-4-2-5-10-17)22(23)28-27-18-11-8-12-19(15-18)29-30(24,25)20-13-6-3-7-14-20/h2-16H,1H3.
What are the key properties of [3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate?
[3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate has a molecular weight of 426.45 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyloxy)phenyl] 3-methoxy-2-phenylprop-2-eneperoxoate is sourced from PubChem (CID 173059894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).