(4-bromo-2-fluorophenyl)methanesulfonyl fluoride

• ChemBase ID: 267994
• Molecular Formular: C7H5BrF2O2S
• Molecular Mass: 271.0792064
• Monoisotopic Mass: 269.91616884
• SMILES: S(=O)(=O)(Cc1c(cc(cc1)Br)F)F
• Canonical SMILES: Brc1ccc(c(c1)F)CS(=O)(=O)F
• InChI: InChI=1S/C7H5BrF2O2S/c8-6-2-1-5(7(9)3-6)4-13(10,11)12/h1-3H,4H2
• InChIKey: BOYHGJVWBKVNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-fluorophenyl)methanesulfonyl fluoride
• IUPAC Traditional name: (4-bromo-2-fluorophenyl)methanesulfonyl fluoride
• Synonyms: (4-bromo-2-fluorophenyl)methanesulfonyl fluoride

Database IDs

• MDL Number: MFCD16547698
• PubChem SID: 164323904
• PubChem CID: 47003189

CALCULATED PROPERTIES

• Acid pKa: 16.46616
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3055503
• LogD (pH = 7.4): 2.3055503
• Log P: 2.3055503
• Molar Refractivity: 48.0438 cm^3
• Polarizability: 19.065086 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%