4-bromo-5-fluoro-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 247412
• Molecular Formular: C7H5BrClFO3S
• Molecular Mass: 303.5332032
• Monoisotopic Mass: 301.88153292
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)Br)F)Cl
• Canonical SMILES: COc1cc(Br)c(cc1S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H5BrClFO3S/c1-13-6-2-4(8)5(10)3-7(6)14(9,11)12/h2-3H,1H3
• InChIKey: NHUNHVWVWOIQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-fluoro-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-5-fluoro-2-methoxybenzenesulfonyl chloride
• Synonyms: 4-bromo-5-fluoro-2-methoxybenzene-1-sulfonyl chloride

Database IDs

• PubChem SID: 164303322
• PubChem CID: 71758216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6733322
• LogD (pH = 7.4): 2.6733322
• Log P: 2.6733322
• Molar Refractivity: 54.5546 cm^3
• Polarizability: 21.885284 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.284

Product Information

• Purity: 95%