3-bromo-5-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 294759
• Molecular Formular: C6H3BrClFO2S
• Molecular Mass: 273.5072232
• Monoisotopic Mass: 271.87096824
• SMILES: Fc1cc(cc(Br)c1)S(=O)(=O)Cl
• Canonical SMILES: Fc1cc(Br)cc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3BrClFO2S/c7-4-1-5(9)3-6(2-4)12(8,10)11/h1-3H
• InChIKey: HZJBQCUMWMMHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-5-fluorobenzenesulfonyl chloride
• Synonyms: 3-Bromo-5-fluorobenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 1214342-44-5
• MDL Number: MFCD13185364
• PubChem SID: 180680290
• PubChem CID: 51000079

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: 19.315948 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%