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

• ChemBase ID: 274604
• Molecular Formular: C8H8ClFO3S
• Molecular Mass: 238.6637232
• Monoisotopic Mass: 237.98667102
• SMILES: S(=O)(=O)(CCOc1ccc(F)cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)OCCS(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClFO3S/c9-14(11,12)6-5-13-8-3-1-7(10)2-4-8/h1-4H,5-6H2
• InChIKey: VGZMGRHCUYOATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-fluorophenoxy)ethanesulfonyl chloride
• Synonyms: 2-(4-fluorophenoxy)ethane-1-sulfonyl chloride; 2-(4-fluorophenoxy)ethanesulfonyl chloride

Database IDs

• CAS Number: 1018548-27-0
• MDL Number: MFCD10022931
• PubChem SID: 164330514
• PubChem CID: 51072262

CALCULATED PROPERTIES

• Log P: 1.7439635
• Molar Refractivity: 50.9956 cm^3
• Polarizability: 20.618975 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7439635
• LogD (pH = 7.4): 1.7439635

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%