2,6-dibromo-4-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 266315
• Molecular Formular: C6H2Br2ClFO2S
• Molecular Mass: 352.4032832
• Monoisotopic Mass: 349.7814802
• SMILES: S(=O)(=O)(c1c(cc(cc1Br)F)Br)Cl
• Canonical SMILES: Brc1cc(F)cc(c1S(=O)(=O)Cl)Br
• InChI: InChI=1S/C6H2Br2ClFO2S/c7-4-1-3(10)2-5(8)6(4)13(9,11)12/h1-2H
• InChIKey: DAADGLRHZJNIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,6-dibromo-4-fluorobenzenesulfonyl chloride
• Synonyms: 2,6-dibromo-4-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09738242
• PubChem SID: 164322225
• PubChem CID: 16791444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.599756
• LogD (pH = 7.4): 3.599756
• Log P: 3.599756
• Molar Refractivity: 55.7142 cm^3
• Polarizability: 22.521708 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.039

Product Information

• Purity: 95%