(4-methylphenyl) 2-ethylsulfonylacetate

C11H14O4S — CID 86219817

IUPAC(4-methylphenyl) 2-ethylsulfonylacetate
SMILESCCS(=O)(=O)CC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-3-16(13,14)8-11(12)15-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyANHKLDKBUPYLGU-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.34
Rot. Bonds4

About (4-methylphenyl) 2-ethylsulfonylacetate

(4-methylphenyl) 2-ethylsulfonylacetate (PubChem CID 86219817) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is (4-methylphenyl) 2-ethylsulfonylacetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-ethylsulfonylacetate
PubChem CID86219817
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name(4-methylphenyl) 2-ethylsulfonylacetate
SMILESCCS(=O)(=O)CC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-3-16(13,14)8-11(12)15-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyANHKLDKBUPYLGU-UHFFFAOYSA-N
XLogP1.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 2-ethylsulfonylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-ethylsulfonylacetate?
The IUPAC name of (4-methylphenyl) 2-ethylsulfonylacetate (CID 86219817) is (4-methylphenyl) 2-ethylsulfonylacetate.
What is the SMILES notation for (4-methylphenyl) 2-ethylsulfonylacetate?
The canonical SMILES for (4-methylphenyl) 2-ethylsulfonylacetate is CCS(=O)(=O)CC(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 2-ethylsulfonylacetate?
The InChIKey is ANHKLDKBUPYLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-3-16(13,14)8-11(12)15-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-ethylsulfonylacetate?
(4-methylphenyl) 2-ethylsulfonylacetate has a molecular weight of 242.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-ethylsulfonylacetate is sourced from PubChem (CID 86219817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).