2-bromo-4-(trifluoromethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 244841
• Molecular Formular: C7H3BrClF3O3S
• Molecular Mass: 339.5141296
• Monoisotopic Mass: 337.8626893
• SMILES: S(=O)(=O)(c1c(cc(OC(F)(F)F)cc1)Br)Cl
• Canonical SMILES: Brc1cc(ccc1S(=O)(=O)Cl)OC(F)(F)F
• InChI: InChI=1S/C7H3BrClF3O3S/c8-5-3-4(15-7(10,11)12)1-2-6(5)16(9,13)14/h1-3H
• InChIKey: VWWRUCDVDGRSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-4-(trifluoromethoxy)benzenesulfonyl chloride
• Synonyms: 2-bromo-4-(trifluoromethoxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12026151
• PubChem SID: 164300751
• PubChem CID: 50998018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.119413
• LogD (pH = 7.4): 4.119413
• Log P: 4.119413
• Molar Refractivity: 50.9453 cm^3
• Polarizability: 21.874254 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%