methyl 2-phenacylsulfonylacetate

C11H12O5S — CID 14923353

IUPACmethyl 2-phenacylsulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CC(=O)c1ccccc1
InChIInChI=1S/C11H12O5S/c1-16-11(13)8-17(14,15)7-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyVEVAFMVCTJWMLJ-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.46
Rot. Bonds5

About methyl 2-phenacylsulfonylacetate

methyl 2-phenacylsulfonylacetate (PubChem CID 14923353) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is methyl 2-phenacylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-phenacylsulfonylacetate
PubChem CID14923353
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Namemethyl 2-phenacylsulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CC(=O)c1ccccc1
InChIInChI=1S/C11H12O5S/c1-16-11(13)8-17(14,15)7-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyVEVAFMVCTJWMLJ-UHFFFAOYSA-N
XLogP0.46
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenacylsulfonylacetate?
The IUPAC name of methyl 2-phenacylsulfonylacetate (CID 14923353) is methyl 2-phenacylsulfonylacetate.
What is the SMILES notation for methyl 2-phenacylsulfonylacetate?
The canonical SMILES for methyl 2-phenacylsulfonylacetate is COC(=O)CS(=O)(=O)CC(=O)c1ccccc1.
What is the InChIKey of methyl 2-phenacylsulfonylacetate?
The InChIKey is VEVAFMVCTJWMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-16-11(13)8-17(14,15)7-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 2-phenacylsulfonylacetate?
methyl 2-phenacylsulfonylacetate has a molecular weight of 256.28 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenacylsulfonylacetate is sourced from PubChem (CID 14923353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).