methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate

C12H14O7S — CID 87297807

IUPACmethyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate
SMILESCOC(=O)C(OC(C)=O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C12H14O7S/c1-8(13)18-11(12(14)17-2)9-5-4-6-10(7-9)19-20(3,15)16/h4-7,11H,1-3H3
InChIKeyGLKKNGXLCYDEFC-UHFFFAOYSA-N
MW302.30 g/mol
LogP0.80
Rot. Bonds5

About methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate

methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate (PubChem CID 87297807) has the molecular formula C12H14O7S and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate
PubChem CID87297807
Molecular FormulaC12H14O7S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Namemethyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate
SMILESCOC(=O)C(OC(C)=O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C12H14O7S/c1-8(13)18-11(12(14)17-2)9-5-4-6-10(7-9)19-20(3,15)16/h4-7,11H,1-3H3
InChIKeyGLKKNGXLCYDEFC-UHFFFAOYSA-N
XLogP0.80
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid
CID 23034305
[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
CID 23034348
[3-(1-hydroxyethyl)phenyl] methanesulfonate
CID 75220208
2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid
CID 23034212
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate
CID 87296361
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
methyl (2R)-2-amino-2-(3-methoxyphenyl)acetate;hydrochloride
CID 171219744
methyl 2-amino-2-(3-ethoxyphenyl)acetate
CID 60874468
[acetyloxy-(3-methylsulfonylphenyl)methyl] acetate
CID 121008385
methyl (2S)-2-amino-2-(3-ethoxyphenyl)acetate;hydrochloride
CID 171205678
methyl 2-acetyloxy-2-(2-hydroxyphenyl)acetate
CID 101235957
4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
CID 87298007

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate?
The IUPAC name of methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate (CID 87297807) is methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate.
What is the SMILES notation for methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate?
The canonical SMILES for methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate is COC(=O)C(OC(C)=O)c1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate?
The InChIKey is GLKKNGXLCYDEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7S/c1-8(13)18-11(12(14)17-2)9-5-4-6-10(7-9)19-20(3,15)16/h4-7,11H,1-3H3.
What are the key properties of methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate?
methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate has a molecular weight of 302.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate is sourced from PubChem (CID 87297807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).