3-bromo-4-methoxyphenyl methanesulfonate

• ChemBase ID: 75833
• Molecular Formular: C8H9BrO4S
• Molecular Mass: 281.12366
• Monoisotopic Mass: 279.94049177
• SMILES: O=S(=O)(Oc1cc(c(cc1)OC)Br)C
• Canonical SMILES: COc1ccc(cc1Br)OS(=O)(=O)C
• InChI: InChI=1S/C8H9BrO4S/c1-12-8-4-3-6(5-7(8)9)13-14(2,10)11/h3-5H,1-2H3
• InChIKey: OKYUXDVBQAPOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxyphenyl methanesulfonate
• IUPAC Traditional name: 3-bromo-4-methoxyphenyl methanesulfonate
• Synonyms: 3-Bromo-4-methoxyphenyl mesylate; 2-Bromo-4-[(methylsulphonyl)oxy]anisole; 3-Bromo-4-methoxyphenyl methylsulphonate

Database IDs

• MDL Number: MFCD09801034
• PubChem SID: 162040751
• PubChem CID: 26370242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6866269
• LogD (pH = 7.4): 1.6866269
• Log P: 1.6866269
• Molar Refractivity: 54.8774 cm^3
• Polarizability: 22.569736 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant