2-(4-fluorophenyl)ethene-1-sulfonyl chloride

• ChemBase ID: 285884
• Molecular Formular: C8H6ClFO2S
• Molecular Mass: 220.6484432
• Monoisotopic Mass: 219.97610633
• SMILES: S(=O)(=O)(/C=C/c1ccc(F)cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)/C=C/S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClFO2S/c9-13(11,12)6-5-7-1-3-8(10)4-2-7/h1-6H
• InChIKey: WEYVXKRBZKSRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)ethene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-fluorophenyl)ethenesulfonyl chloride
• Synonyms: 2-(4-fluorophenyl)ethene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12192918
• PubChem SID: 180671415
• PubChem CID: 12114475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2832115
• LogD (pH = 7.4): 2.2832115
• Log P: 2.2832115
• Molar Refractivity: 50.2451 cm^3
• Polarizability: 19.67896 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%