5-bromo-3-fluoro-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 271993
• Molecular Formular: C7H5BrClFO3S
• Molecular Mass: 303.5332032
• Monoisotopic Mass: 301.88153292
• SMILES: S(=O)(=O)(c1c(c(cc(c1)Br)F)OC)Cl
• Canonical SMILES: COc1c(F)cc(cc1S(=O)(=O)Cl)Br
• InChI: InChI=1S/C7H5BrClFO3S/c1-13-7-5(10)2-4(8)3-6(7)14(9,11)12/h2-3H,1H3
• InChIKey: DAKVEQVUSUDIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-fluoro-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-3-fluoro-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-bromo-3-fluoro-2-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD17012834
• PubChem SID: 164327903
• PubChem CID: 50989184

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: 21.879496 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%