5-bromo-3-chloro-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 269578
• Molecular Formular: C7H7BrClNO3S
• Molecular Mass: 300.55738
• Monoisotopic Mass: 298.90185377
• SMILES: S(=O)(=O)(c1c(c(cc(c1)Br)Cl)OC)N
• Canonical SMILES: COc1c(Cl)cc(cc1S(=O)(=O)N)Br
• InChI: InChI=1S/C7H7BrClNO3S/c1-13-7-5(9)2-4(8)3-6(7)14(10,11)12/h2-3H,1H3,(H2,10,11,12)
• InChIKey: CWBKZDQHBGGFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-chloro-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-3-chloro-2-methoxybenzenesulfonamide
• Synonyms: 5-bromo-3-chloro-2-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11213037
• PubChem SID: 164325488
• PubChem CID: 43164411

CALCULATED PROPERTIES

• Acid pKa: 8.359729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7938715
• LogD (pH = 7.4): 1.7545909
• Log P: 1.7944026
• Molar Refractivity: 57.1067 cm^3
• Polarizability: 23.165752 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.636

Product Information

• Purity: 95%