4-fluoro-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 246055
• Molecular Formular: C7H6ClFO3S
• Molecular Mass: 224.6371432
• Monoisotopic Mass: 223.97102095
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)OC)Cl
• Canonical SMILES: COc1cc(F)ccc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO3S/c1-12-6-4-5(9)2-3-7(6)13(8,10)11/h2-4H,1H3
• InChIKey: IDGYBLMLBADGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluoro-2-methoxybenzenesulfonyl chloride
• Synonyms: 4-fluoro-2-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD13185596
• PubChem SID: 164301965
• PubChem CID: 55279249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9045795
• LogD (pH = 7.4): 1.9045795
• Log P: 1.9045795
• Molar Refractivity: 46.9318 cm^3
• Polarizability: 18.776186 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.372

Product Information

• Purity: 95%