2-bromo-5-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 275861
• Molecular Formular: C6H3BrClFO2S
• Molecular Mass: 273.5072232
• Monoisotopic Mass: 271.87096824
• SMILES: S(=O)(=O)(c1cc(ccc1Br)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C6H3BrClFO2S/c7-5-2-1-4(9)3-6(5)12(8,10)11/h1-3H
• InChIKey: JUJFSUADOZWKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-5-fluorobenzenesulfonyl chloride
• Synonyms: 2-bromo-5-fluorobenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 771-67-5
• MDL Number: MFCD13185361
• PubChem SID: 164331771
• PubChem CID: 50998641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8310034
• LogD (pH = 7.4): 2.8310034
• Log P: 2.8310034
• Molar Refractivity: 48.0914 cm^3
• Polarizability: 19.320438 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.176

Product Information

• Purity: 95%; 95+%