2,6-difluoro-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 265879
• Molecular Formular: C7H5ClF2O3S
• Molecular Mass: 242.6276064
• Monoisotopic Mass: 241.96159914
• SMILES: S(=O)(=O)(c1c(cc(cc1F)OC)F)Cl
• Canonical SMILES: COc1cc(F)c(c(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClF2O3S/c1-13-4-2-5(9)7(6(10)3-4)14(8,11)12/h2-3H,1H3
• InChIKey: QFJQSXRCOGYTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,6-difluoro-4-methoxybenzenesulfonyl chloride
• Synonyms: 2,6-difluoro-4-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12813878
• PubChem SID: 164321789
• PubChem CID: 54592549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0472815
• LogD (pH = 7.4): 2.0472815
• Log P: 2.0472815
• Molar Refractivity: 47.1482 cm^3
• Polarizability: 18.648745 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.564

Product Information

• Purity: 95%