5-bromo-2,4-dimethoxybenzene-1-sulfonamide

• ChemBase ID: 282533
• Molecular Formular: C8H10BrNO4S
• Molecular Mass: 296.1383
• Monoisotopic Mass: 294.95139081
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)OC)Br)N
• Canonical SMILES: COc1cc(OC)c(cc1S(=O)(=O)N)Br
• InChI: InChI=1S/C8H10BrNO4S/c1-13-6-4-7(14-2)8(3-5(6)9)15(10,11)12/h3-4H,1-2H3,(H2,10,11,12)
• InChIKey: LLHWXUKOROGFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dimethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-2,4-dimethoxybenzenesulfonamide
• Synonyms: 5-bromo-2,4-dimethoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD18089640
• PubChem SID: 180668064
• PubChem CID: 50989232

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.301366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0326259
• LogD (pH = 7.4): 1.0278914
• Log P: 1.0326867
• Molar Refractivity: 58.7651 cm^3
• Polarizability: 23.722355 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 0.866

Product Information

• Purity: 95%