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

• ChemBase ID: 249675
• Molecular Formular: C8H10BrNO4S
• Molecular Mass: 296.1383
• Monoisotopic Mass: 294.95139081
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)OC)OC)N
• Canonical SMILES: COc1cc(c(cc1OC)Br)S(=O)(=O)N
• InChI: InChI=1S/C8H10BrNO4S/c1-13-6-3-5(9)8(15(10,11)12)4-7(6)14-2/h3-4H,1-2H3,(H2,10,11,12)
• InChIKey: MAXXFLICJJJSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56948-10-8
• MDL Number: MFCD07312761
• PubChem SID: 164305585
• PubChem CID: 4962584

CALCULATED PROPERTIES

• Acid pKa: 9.294712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.032625
• LogD (pH = 7.4): 1.027818
• Log P: 1.0326867
• Molar Refractivity: 58.7651 cm^3
• Polarizability: 23.719301 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%