2-fluoro-4,5-dimethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 255026
• Molecular Formular: C8H8ClFO4S
• Molecular Mass: 254.6631232
• Monoisotopic Mass: 253.98158564
• SMILES: S(=O)(=O)(c1cc(c(cc1F)OC)OC)Cl
• Canonical SMILES: COc1cc(c(cc1OC)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClFO4S/c1-13-6-3-5(10)8(15(9,11)12)4-7(6)14-2/h3-4H,1-2H3
• InChIKey: MTCNVXSVITXLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4,5-dimethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-fluoro-4,5-dimethoxybenzenesulfonyl chloride
• Synonyms: 2-fluoro-4,5-dimethoxybenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09731747
• PubChem SID: 164310936
• PubChem CID: 16785004

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7469083
• LogD (pH = 7.4): 1.7469083
• Log P: 1.7469083
• Molar Refractivity: 53.395 cm^3
• Polarizability: 21.341166 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.042

Product Information

• Purity: 95%