methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate

C12H14O6S — CID 11312187

IUPACmethyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1C(=O)COS(C)(=O)=O
InChIInChI=1S/C12H14O6S/c1-17-12(14)7-9-5-3-4-6-10(9)11(13)8-18-19(2,15)16/h3-6H,7-8H2,1-2H3
InChIKeyUCZOHYUESIGAIA-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.56
Rot. Bonds6

About methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate

methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate (PubChem CID 11312187) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate
PubChem CID11312187
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Namemethyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1C(=O)COS(C)(=O)=O
InChIInChI=1S/C12H14O6S/c1-17-12(14)7-9-5-3-4-6-10(9)11(13)8-18-19(2,15)16/h3-6H,7-8H2,1-2H3
InChIKeyUCZOHYUESIGAIA-UHFFFAOYSA-N
XLogP0.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate
CID 11459156
methyl 2-[2-(2-phenoxyacetyl)phenyl]acetate
CID 170143347
[2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 87403648
methyl 2-(2-methylsulfonyloxyphenyl)acetate
CID 140986015
[2-[2-[formyl(methyl)amino]phenyl]-2-oxoethyl] methanesulfonate
CID 88517179
methyl 2-[2-[bis(methylsulfonyl)amino]phenyl]acetate
CID 69384728
methyl 2-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetate
CID 166663337
methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate
CID 122573177
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate
CID 115461314
methyl 2-[2-[(E)-5-hydroxypent-2-en-3-yl]phenyl]acetate
CID 146431842
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate (CID 11312187) is methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate is COC(=O)Cc1ccccc1C(=O)COS(C)(=O)=O.
What is the InChIKey of methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate?
The InChIKey is UCZOHYUESIGAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-17-12(14)7-9-5-3-4-6-10(9)11(13)8-18-19(2,15)16/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate?
methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate has a molecular weight of 286.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate is sourced from PubChem (CID 11312187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).