[acetyloxy-(3-methylsulfonylphenyl)methyl] acetate

C12H14O6S — CID 121008385

IUPAC[acetyloxy-(3-methylsulfonylphenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H14O6S/c1-8(13)17-12(18-9(2)14)10-5-4-6-11(7-10)19(3,15)16/h4-7,12H,1-3H3
InChIKeyVJHMIKAFCYZFPU-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.21
Rot. Bonds4

About [acetyloxy-(3-methylsulfonylphenyl)methyl] acetate

[acetyloxy-(3-methylsulfonylphenyl)methyl] acetate (PubChem CID 121008385) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is [acetyloxy-(3-methylsulfonylphenyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(3-methylsulfonylphenyl)methyl] acetate
PubChem CID121008385
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name[acetyloxy-(3-methylsulfonylphenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H14O6S/c1-8(13)17-12(18-9(2)14)10-5-4-6-11(7-10)19(3,15)16/h4-7,12H,1-3H3
InChIKeyVJHMIKAFCYZFPU-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'}

Analyze [acetyloxy-(3-methylsulfonylphenyl)methyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
3-methyl-1-(3-methylsulfonylphenyl)but-2-en-1-ol
CID 115817156
N-[(3-methylsulfonylphenyl)-phenylmethyl]acetamide
CID 166180691
2-methoxy-1-(3-methylsulfonylphenyl)ethanol
CID 115819101
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454
2-methoxy-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 105008924
(2R)-2-amino-2-(3-methylsulfonylphenyl)ethanol;hydrochloride
CID 127264657
5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid
CID 118330482
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(3-methylsulfonylphenyl)methyl] acetate?
The IUPAC name of [acetyloxy-(3-methylsulfonylphenyl)methyl] acetate (CID 121008385) is [acetyloxy-(3-methylsulfonylphenyl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(3-methylsulfonylphenyl)methyl] acetate?
The canonical SMILES for [acetyloxy-(3-methylsulfonylphenyl)methyl] acetate is CC(=O)OC(OC(C)=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [acetyloxy-(3-methylsulfonylphenyl)methyl] acetate?
The InChIKey is VJHMIKAFCYZFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-8(13)17-12(18-9(2)14)10-5-4-6-11(7-10)19(3,15)16/h4-7,12H,1-3H3.
What are the key properties of [acetyloxy-(3-methylsulfonylphenyl)methyl] acetate?
[acetyloxy-(3-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-(3-methylsulfonylphenyl)methyl] acetate is sourced from PubChem (CID 121008385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).