4-fluoro-3-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 93817
• Molecular Formular: C7H6ClFO3S
• Molecular Mass: 224.6371432
• Monoisotopic Mass: 223.97102095
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)OC)Cl
• Canonical SMILES: COc1cc(ccc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO3S/c1-12-7-4-5(13(8,10)11)2-3-6(7)9/h2-4H,1H3
• InChIKey: AJHUCNUEJYHKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluoro-3-methoxybenzenesulfonyl chloride
• Synonyms: 5-(Chlorosulphonyl)-2-fluoroanisole; 4-Fluoro-3-methoxybenzenesulphonyl chloride 95%

Database IDs

• CAS Number: 887266-97-9
• MDL Number: MFCD07368708
• PubChem SID: 162080482
• PubChem CID: 2783408

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: 18.773539 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon