methyl 2-(4-fluorobenzenesulfonyl)acetate

• ChemBase ID: 285839
• Molecular Formular: C9H9FO4S
• Molecular Mass: 232.2287632
• Monoisotopic Mass: 232.02055799
• SMILES: S(=O)(=O)(CC(=O)OC)c1ccc(cc1)F
• Canonical SMILES: COC(=O)CS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H9FO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
• InChIKey: NZPFNHPRTONUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-fluorobenzenesulfonyl)acetate
• IUPAC Traditional name: methyl 2-(4-fluorobenzenesulfonyl)acetate
• Synonyms: methyl 2-[(4-fluorobenzene)sulfonyl]acetate

Database IDs

• MDL Number: MFCD11189442
• PubChem SID: 180671370
• PubChem CID: 28940039

CALCULATED PROPERTIES

• Acid pKa: 12.372322
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0367012
• LogD (pH = 7.4): 1.0366967
• Log P: 1.0367013
• Molar Refractivity: 50.8827 cm^3
• Polarizability: 20.593697 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%