[2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate

C11H13NO6S — CID 23034105

IUPAC[2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(N)=O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C11H13NO6S/c1-7(13)17-10(11(12)14)8-3-5-9(6-4-8)18-19(2,15)16/h3-6,10H,1-2H3,(H2,12,14)
InChIKeyOWWXPBZUCLDCSY-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.11
Rot. Bonds5

About [2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate

[2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate (PubChem CID 23034105) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is [2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate
PubChem CID23034105
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name[2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(N)=O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C11H13NO6S/c1-7(13)17-10(11(12)14)8-3-5-9(6-4-8)18-19(2,15)16/h3-6,10H,1-2H3,(H2,12,14)
InChIKeyOWWXPBZUCLDCSY-UHFFFAOYSA-N
XLogP0.11
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-Amino-1-(4-methoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 90789930
[2-Amino-1-ethoxy-1-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] acetate
CID 141089248
2-Ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
CID 141089250
tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride
CID 174417314
[(1R)-2-amino-1-(4-methoxyphenyl)-2-oxoethyl] acetate
CID 134988655
tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174417315
(2-Amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate
CID 2557595
[1-(4-Methoxyphenyl)-2-(methylamino)-2-oxoethyl] acetate
CID 10776247
(2-Amino-2-oxoethyl) 2-(4-methoxyphenyl)acetate
CID 2556255
[4-[2-[4-(3-Amino-2-ethoxy-3-oxopropyl)phenoxy]ethyl]phenyl] methanesulfonate
CID 9801508
2-(4-methylphenoxy)-N-methylsulfonyldodecanamide
CID 21335998
[4-(2-Amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate
CID 23034114

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate?
The IUPAC name of [2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate (CID 23034105) is [2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate?
The canonical SMILES for [2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate is CC(=O)OC(C(N)=O)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate?
The InChIKey is OWWXPBZUCLDCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-7(13)17-10(11(12)14)8-3-5-9(6-4-8)18-19(2,15)16/h3-6,10H,1-2H3,(H2,12,14).
What are the key properties of [2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate?
[2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate has a molecular weight of 287.29 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-(4-methylsulfonyloxyphenyl)-2-oxoethyl] acetate is sourced from PubChem (CID 23034105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).