ethyl 2-(4-methylsulfonyloxyphenyl)propanoate

C12H16O5S — CID 87441895

IUPACethyl 2-(4-methylsulfonyloxyphenyl)propanoate
SMILESCCOC(=O)C(C)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C12H16O5S/c1-4-16-12(13)9(2)10-5-7-11(8-6-10)17-18(3,14)15/h5-9H,4H2,1-3H3
InChIKeyVMTZBLMONRABDX-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.69
Rot. Bonds5

About ethyl 2-(4-methylsulfonyloxyphenyl)propanoate

ethyl 2-(4-methylsulfonyloxyphenyl)propanoate (PubChem CID 87441895) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl 2-(4-methylsulfonyloxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylsulfonyloxyphenyl)propanoate
PubChem CID87441895
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Nameethyl 2-(4-methylsulfonyloxyphenyl)propanoate
SMILESCCOC(=O)C(C)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C12H16O5S/c1-4-16-12(13)9(2)10-5-7-11(8-6-10)17-18(3,14)15/h5-9H,4H2,1-3H3
InChIKeyVMTZBLMONRABDX-UHFFFAOYSA-N
XLogP1.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-methylsulfonyloxyphenyl)propanoate 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

ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate
CID 146342720
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
ethyl (2S)-2-phenylpropanoate
CID 7204861
1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid
CID 151290444
[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
CID 117330913
[4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid
CID 175476090
[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
CID 117334239
ethyl 2-[4-[2-[4-(methanesulfonamido)phenyl]ethoxy]phenyl]propanoate
CID 141018086
3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
CID 23034431
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylsulfonyloxyphenyl)propanoate?
The IUPAC name of ethyl 2-(4-methylsulfonyloxyphenyl)propanoate (CID 87441895) is ethyl 2-(4-methylsulfonyloxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-(4-methylsulfonyloxyphenyl)propanoate?
The canonical SMILES for ethyl 2-(4-methylsulfonyloxyphenyl)propanoate is CCOC(=O)C(C)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-(4-methylsulfonyloxyphenyl)propanoate?
The InChIKey is VMTZBLMONRABDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-16-12(13)9(2)10-5-7-11(8-6-10)17-18(3,14)15/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-methylsulfonyloxyphenyl)propanoate?
ethyl 2-(4-methylsulfonyloxyphenyl)propanoate has a molecular weight of 272.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylsulfonyloxyphenyl)propanoate is sourced from PubChem (CID 87441895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).