3-bromo-4-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 285099
• Molecular Formular: C6H3BrClFO2S
• Molecular Mass: 273.5072232
• Monoisotopic Mass: 271.87096824
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)Br)Cl
• Canonical SMILES: Fc1ccc(cc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3BrClFO2S/c7-5-3-4(12(8,10)11)1-2-6(5)9/h1-3H
• InChIKey: BEEHKBVVTWJSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-4-fluorobenzenesulfonyl chloride
• Synonyms: 3-bromo-4-fluorobenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 631912-19-1
• MDL Number: MFCD13185363
• PubChem SID: 180670630
• PubChem CID: 21886733

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: 19.321306 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+%