acetyl 2-methylsulfonyloxy-2-phenylpropanoate

C12H14O6S — CID 174632352

IUPACacetyl 2-methylsulfonyloxy-2-phenylpropanoate
SMILESCC(=O)OC(=O)C(C)(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C12H14O6S/c1-9(13)17-11(14)12(2,18-19(3,15)16)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyBVEOVUQLBNDMNL-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.97
Rot. Bonds4

About acetyl 2-methylsulfonyloxy-2-phenylpropanoate

acetyl 2-methylsulfonyloxy-2-phenylpropanoate (PubChem CID 174632352) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is acetyl 2-methylsulfonyloxy-2-phenylpropanoate.

Molecular Properties

Compound Nameacetyl 2-methylsulfonyloxy-2-phenylpropanoate
PubChem CID174632352
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Nameacetyl 2-methylsulfonyloxy-2-phenylpropanoate
SMILESCC(=O)OC(=O)C(C)(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C12H14O6S/c1-9(13)17-11(14)12(2,18-19(3,15)16)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyBVEOVUQLBNDMNL-UHFFFAOYSA-N
XLogP0.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(hydroxy-iodo-phenylmethyl) methanesulfonate
CID 139864620
bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate
CID 175260933
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
(2,2,2-triphenylacetyl) 2,2,2-triphenylacetate
CID 22605235
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
(3-fluoro-2-phenylbut-3-en-2-yl) acetate
CID 10910741
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
(3-oxo-2-phenylbutan-2-yl) benzoate
CID 102265108
(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate
CID 19776986

Frequently Asked Questions

What is the IUPAC name of acetyl 2-methylsulfonyloxy-2-phenylpropanoate?
The IUPAC name of acetyl 2-methylsulfonyloxy-2-phenylpropanoate (CID 174632352) is acetyl 2-methylsulfonyloxy-2-phenylpropanoate.
What is the SMILES notation for acetyl 2-methylsulfonyloxy-2-phenylpropanoate?
The canonical SMILES for acetyl 2-methylsulfonyloxy-2-phenylpropanoate is CC(=O)OC(=O)C(C)(OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of acetyl 2-methylsulfonyloxy-2-phenylpropanoate?
The InChIKey is BVEOVUQLBNDMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-9(13)17-11(14)12(2,18-19(3,15)16)10-7-5-4-6-8-10/h4-8H,1-3H3.
What are the key properties of acetyl 2-methylsulfonyloxy-2-phenylpropanoate?
acetyl 2-methylsulfonyloxy-2-phenylpropanoate has a molecular weight of 286.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-methylsulfonyloxy-2-phenylpropanoate is sourced from PubChem (CID 174632352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).