[1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate

C16H14O6S — CID 23034138

IUPAC[1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate
SMILESCC(=O)OC(C=O)c1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14O6S/c1-12(18)21-16(11-17)14-9-5-6-10-15(14)22-23(19,20)13-7-3-2-4-8-13/h2-11,16H,1H3
InChIKeyMNFUFNNKVZMQJB-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.26
Rot. Bonds6

About [1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate

[1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate (PubChem CID 23034138) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is [1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate
PubChem CID23034138
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name[1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate
SMILESCC(=O)OC(C=O)c1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14O6S/c1-12(18)21-16(11-17)14-9-5-6-10-15(14)22-23(19,20)13-7-3-2-4-8-13/h2-11,16H,1H3
InChIKeyMNFUFNNKVZMQJB-UHFFFAOYSA-N
XLogP2.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate?
The IUPAC name of [1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate (CID 23034138) is [1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate.
What is the SMILES notation for [1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate?
The canonical SMILES for [1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate is CC(=O)OC(C=O)c1ccccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate?
The InChIKey is MNFUFNNKVZMQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-12(18)21-16(11-17)14-9-5-6-10-15(14)22-23(19,20)13-7-3-2-4-8-13/h2-11,16H,1H3.
What are the key properties of [1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate?
[1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate has a molecular weight of 334.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(benzenesulfonyloxy)phenyl]-2-oxoethyl] acetate is sourced from PubChem (CID 23034138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).