ethyl 2-(4-ethoxybenzenesulfonyl)propanoate

• ChemBase ID: 811855
• Molecular Formular: C13H18O5S
• Molecular Mass: 286.34402
• Monoisotopic Mass: 286.08749468
• SMILES: C(=O)(C(C)S(=O)(=O)c1ccc(cc1)OCC)OCC
• Canonical SMILES: CCOC(=O)C(S(=O)(=O)c1ccc(cc1)OCC)C
• InChI: InChI=1S/C13H18O5S/c1-4-17-11-6-8-12(9-7-11)19(15,16)10(3)13(14)18-5-2/h6-10H,4-5H2,1-3H3
• InChIKey: QDQNVZGZMOJXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-ethoxybenzenesulfonyl)propanoate
• IUPAC Traditional name: ethyl 2-(4-ethoxybenzenesulfonyl)propanoate
• Synonyms: 2-[(4-ETHOXYPHENYL)SULFONYL] PROPANOIC ACID ETHYL ESTER

Database IDs

• CAS Number: 239797-09-2

CALCULATED PROPERTIES

• Acid pKa: 12.99656
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0187082
• LogD (pH = 7.4): 2.0187073
• Log P: 2.0187082
• Molar Refractivity: 71.1206 cm^3
• Polarizability: 28.84637 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%