2-bromo-6-chloro-4-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 245509
• Molecular Formular: C6H2BrCl2FO2S
• Molecular Mass: 307.9522832
• Monoisotopic Mass: 305.83199588
• SMILES: S(=O)(=O)(c1c(cc(cc1Cl)F)Br)Cl
• Canonical SMILES: Fc1cc(Cl)c(c(c1)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2BrCl2FO2S/c7-4-1-3(10)2-5(8)6(4)13(9,11)12/h1-2H
• InChIKey: NMOMSMGEQDLXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-chloro-4-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-6-chloro-4-fluorobenzenesulfonyl chloride
• Synonyms: 2-bromo-6-chloro-4-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12026141
• PubChem SID: 164301419
• PubChem CID: 15725380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.435048
• LogD (pH = 7.4): 3.435048
• Log P: 3.435048
• Molar Refractivity: 52.8962 cm^3
• Polarizability: 21.362047 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.889

Product Information

• Purity: 95%