ethyl 3-(4-fluorobenzenesulfonyl)propanoate

• ChemBase ID: 270400
• Molecular Formular: C11H13FO4S
• Molecular Mass: 260.2819232
• Monoisotopic Mass: 260.05185812
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H13FO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
• InChIKey: GAFARCSAKLMHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-fluorobenzenesulfonyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-fluorobenzenesulfonyl)propanoate
• Synonyms: ethyl 3-[(4-fluorobenzene)sulfonyl]propanoate

Database IDs

• MDL Number: MFCD11651455
• PubChem SID: 164326310
• PubChem CID: 43243101

CALCULATED PROPERTIES

• Acid pKa: 17.110779
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3261436
• LogD (pH = 7.4): 1.3261436
• Log P: 1.3261436
• Molar Refractivity: 60.4967 cm^3
• Polarizability: 24.22626 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%