1-(bromomethyl)-4-difluoromethanesulfonylbenzene

• ChemBase ID: 251980
• Molecular Formular: C8H7BrF2O2S
• Molecular Mass: 285.1057864
• Monoisotopic Mass: 283.9318189
• SMILES: S(=O)(=O)(C(F)F)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)S(=O)(=O)C(F)F
• InChI: InChI=1S/C8H7BrF2O2S/c9-5-6-1-3-7(4-2-6)14(12,13)8(10)11/h1-4,8H,5H2
• InChIKey: OVBMBMKLODKZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-difluoromethanesulfonylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-difluoromethanesulfonylbenzene
• Synonyms: 1-(bromomethyl)-4-[(difluoromethyl)sulfonyl]benzene

Database IDs

• MDL Number: MFCD08444195
• PubChem SID: 164307890
• PubChem CID: 16227062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.184853
• LogD (pH = 7.4): 3.184853
• Log P: 3.184853
• Molar Refractivity: 52.6932 cm^3
• Polarizability: 20.733423 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.229

Product Information

• Purity: 95%