4-(2-bromoethoxy)benzene-1-sulfonamide

• ChemBase ID: 249943
• Molecular Formular: C8H10BrNO3S
• Molecular Mass: 280.1389
• Monoisotopic Mass: 278.95647619
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCBr)N
• Canonical SMILES: BrCCOc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H10BrNO3S/c9-5-6-13-7-1-3-8(4-2-7)14(10,11)12/h1-4H,5-6H2,(H2,10,11,12)
• InChIKey: CYGFGUSYYFANTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-bromoethoxy)benzenesulfonamide
• Synonyms: 4-(2-bromoethoxy)benzenesulfonamide

Database IDs

• CAS Number: 125174-28-9
• MDL Number: MFCD07329990
• PubChem SID: 164305853
• PubChem CID: 4962801

CALCULATED PROPERTIES

• Acid pKa: 10.499268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2715865
• LogD (pH = 7.4): 1.2712845
• Log P: 1.2715905
• Molar Refractivity: 57.0059 cm^3
• Polarizability: 22.858465 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%