2-(4-fluorobenzenesulfonyl)ethane-1-sulfonyl chloride

• ChemBase ID: 281331
• Molecular Formular: C8H8ClFO4S2
• Molecular Mass: 286.7281232
• Monoisotopic Mass: 285.95365664
• SMILES: S(=O)(=O)(CCS(=O)(=O)c1ccc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCS(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClFO4S2/c9-16(13,14)6-5-15(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
• InChIKey: KAGOKOILMJLDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonyl)ethanesulfonyl chloride
• Synonyms: 2-[(4-fluorobenzene)sulfonyl]ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20501924
• PubChem SID: 180666862
• PubChem CID: 54595406

CALCULATED PROPERTIES

• Acid pKa: 18.261772
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89413255
• LogD (pH = 7.4): 0.89413255
• Log P: 0.89413255
• Molar Refractivity: 58.0394 cm^3
• Polarizability: 24.177849 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -0.118

Product Information

• Purity: 95%