[acetyloxy-(4-methylsulfonylphenyl)methyl] acetate

C12H14O6S — CID 2825050

IUPAC[acetyloxy-(4-methylsulfonylphenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H14O6S/c1-8(13)17-12(18-9(2)14)10-4-6-11(7-5-10)19(3,15)16/h4-7,12H,1-3H3
InChIKeyUXAAHLLLAUVZHH-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.21
Rot. Bonds4

About [acetyloxy-(4-methylsulfonylphenyl)methyl] acetate

[acetyloxy-(4-methylsulfonylphenyl)methyl] acetate (PubChem CID 2825050) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is [acetyloxy-(4-methylsulfonylphenyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(4-methylsulfonylphenyl)methyl] acetate
PubChem CID2825050
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name[acetyloxy-(4-methylsulfonylphenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H14O6S/c1-8(13)17-12(18-9(2)14)10-4-6-11(7-5-10)19(3,15)16/h4-7,12H,1-3H3
InChIKeyUXAAHLLLAUVZHH-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(4-methylsulfonylphenyl)methyl] acetate?
The IUPAC name of [acetyloxy-(4-methylsulfonylphenyl)methyl] acetate (CID 2825050) is [acetyloxy-(4-methylsulfonylphenyl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(4-methylsulfonylphenyl)methyl] acetate?
The canonical SMILES for [acetyloxy-(4-methylsulfonylphenyl)methyl] acetate is CC(=O)OC(OC(C)=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [acetyloxy-(4-methylsulfonylphenyl)methyl] acetate?
The InChIKey is UXAAHLLLAUVZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-8(13)17-12(18-9(2)14)10-4-6-11(7-5-10)19(3,15)16/h4-7,12H,1-3H3.
What are the key properties of [acetyloxy-(4-methylsulfonylphenyl)methyl] acetate?
[acetyloxy-(4-methylsulfonylphenyl)methyl] acetate has a molecular weight of 286.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(4-methylsulfonylphenyl)methyl] acetate is sourced from PubChem (CID 2825050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).