4-bromo-2-methanesulfonyl-1-methoxybenzene

• ChemBase ID: 240496
• Molecular Formular: C8H9BrO3S
• Molecular Mass: 265.12426
• Monoisotopic Mass: 263.94557715
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Br)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)C)Br
• InChI: InChI=1S/C8H9BrO3S/c1-12-7-4-3-6(9)5-8(7)13(2,10)11/h3-5H,1-2H3
• InChIKey: XMGUUWRHYPQTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methanesulfonyl-1-methoxybenzene
• IUPAC Traditional name: 4-bromo-2-methanesulfonyl-1-methoxybenzene
• Synonyms: 4-bromo-2-methanesulfonyl-1-methoxybenzene

Database IDs

• MDL Number: MFCD16250388
• PubChem SID: 164296406
• PubChem CID: 22345176

CALCULATED PROPERTIES

• Acid pKa: 19.586222
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4246358
• LogD (pH = 7.4): 1.4246358
• Log P: 1.4246358
• Molar Refractivity: 54.1476 cm^3
• Polarizability: 21.777054 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%