2-phenoxyethane-1-sulfonyl chloride

• ChemBase ID: 18599
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: S(=O)(=O)(CCOc1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)CCOc1ccccc1
• InChI: InChI=1S/C8H9ClO3S/c9-13(10,11)7-6-12-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: ISBGBCOJYLFKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-phenoxyethanesulfonyl chloride
• Synonyms: 2-phenoxyethane-1-sulfonyl chloride; 2-Phenoxy-ethanesulfonyl chloride; 2-phenoxyethanesulfonyl chloride

Database IDs

• CAS Number: 3384-01-8
• MDL Number: MFCD00614362
• PubChem SID: 160981906
• PubChem CID: 6486628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6012616
• LogD (pH = 7.4): 1.6012616
• Log P: 1.6012616
• Molar Refractivity: 50.7792 cm^3
• Polarizability: 20.823563 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.767

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%