ethyl 2-phenylmethanesulfonylacetate

• ChemBase ID: 245528
• Molecular Formular: C11H14O4S
• Molecular Mass: 242.29146
• Monoisotopic Mass: 242.06127993
• SMILES: S(=O)(=O)(CC(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C11H14O4S/c1-2-15-11(12)9-16(13,14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: KQCBLFUXPRFYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-phenylmethanesulfonylacetate
• IUPAC Traditional name: ethyl 2-phenylmethanesulfonylacetate
• Synonyms: ethyl 2-phenylmethanesulfonylacetate

Database IDs

• MDL Number: MFCD01415210
• PubChem SID: 164301438
• PubChem CID: 13896876

CALCULATED PROPERTIES

• Acid pKa: 12.568778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2462769
• LogD (pH = 7.4): 1.246274
• Log P: 1.0129435
• Molar Refractivity: 60.4159 cm^3
• Polarizability: 24.50533 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.16

Product Information

• Purity: 95%