3-bromo-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 272625
• Molecular Formular: C7H8BrNO3S
• Molecular Mass: 266.11232
• Monoisotopic Mass: 264.94082612
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)Br)N
• Canonical SMILES: COc1ccc(cc1Br)S(=O)(=O)N
• InChI: InChI=1S/C7H8BrNO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: GZHORVCXHKVLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-4-methoxybenzenesulfonamide
• Synonyms: 3-bromo-4-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD02135252
• PubChem SID: 164328535
• PubChem CID: 15851805

CALCULATED PROPERTIES

• Acid pKa: 9.848231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1903406
• LogD (pH = 7.4): 1.1889899
• Log P: 1.1903579
• Molar Refractivity: 52.3019 cm^3
• Polarizability: 21.15478 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.345

Product Information

• Purity: 95%