N-[5-(2-bromoacetyl)-2-hydroxyphenyl]methanesulfonamide

• ChemBase ID: 800319
• Molecular Formular: C9H10BrNO4S
• Molecular Mass: 308.149
• Monoisotopic Mass: 306.95139081
• SMILES: CS(=O)(=O)Nc1c(ccc(c1)C(=O)CBr)O
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)NS(=O)(=O)C)O
• InChI: InChI=1S/C9H10BrNO4S/c1-16(14,15)11-7-4-6(9(13)5-10)2-3-8(7)12/h2-4,11-12H,5H2,1H3
• InChIKey: GYEQBFBEBZJFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-bromoacetyl)-2-hydroxyphenyl]methanesulfonamide
• IUPAC Traditional name: N-[5-(2-bromoacetyl)-2-hydroxyphenyl]methanesulfonamide
• Synonyms: N-[5-(2-Bromo-acetyl)-2-hydroxy-phenyl]-methanesulfonamide

Database IDs

• CAS Number: 14347-24-1

CALCULATED PROPERTIES

• Acid pKa: 7.035136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96315205
• LogD (pH = 7.4): 0.15275921
• Log P: 0.97330624
• Molar Refractivity: 62.8616 cm^3
• Polarizability: 24.796068 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%