3-bromo-4-ethoxybenzene-1-sulfonamide

• ChemBase ID: 238124
• Molecular Formular: C8H10BrNO3S
• Molecular Mass: 280.1389
• Monoisotopic Mass: 278.95647619
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)Br)N
• Canonical SMILES: CCOc1ccc(cc1Br)S(=O)(=O)N
• InChI: InChI=1S/C8H10BrNO3S/c1-2-13-8-4-3-6(5-7(8)9)14(10,11)12/h3-5H,2H2,1H3,(H2,10,11,12)
• InChIKey: HPKXXQSZGWJJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-ethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-4-ethoxybenzenesulfonamide
• Synonyms: 3-bromo-4-ethoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11212996
• PubChem SID: 164294034
• PubChem CID: 43164336

CALCULATED PROPERTIES

• Acid pKa: 9.843712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5471485
• LogD (pH = 7.4): 1.5457835
• Log P: 1.5471659
• Molar Refractivity: 57.0505 cm^3
• Polarizability: 22.953203 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%