5-bromo-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 92684
• Molecular Formular: C7H8BrNO3S
• Molecular Mass: 266.11232
• Monoisotopic Mass: 264.94082612
• SMILES: O(c1c(cc(cc1)Br)S(=O)(=O)N)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)Br
• InChI: InChI=1S/C7H8BrNO3S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: WHYIIAFUVXCXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-2-methoxybenzenesulfonamide
• Synonyms: 5-bromo-2-methoxybenzene-1-sulfonamide; 5-Bromo-2-methoxybenzenesulphonamide 95%

Database IDs

• CAS Number: 23095-14-9
• MDL Number: MFCD06808831
• PubChem SID: 162079382
• PubChem CID: 8317967

CALCULATED PROPERTIES

• Acid pKa: 9.028401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.190244
• LogD (pH = 7.4): 1.1814216
• Log P: 1.1903579
• Molar Refractivity: 52.3019 cm^3
• Polarizability: 21.150785 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C
• Hydrophobicity(logP): 1.095

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%