3,4-dimethoxybenzene-1-sulfonamide

• ChemBase ID: 74026
• Molecular Formular: C8H11NO4S
• Molecular Mass: 217.24224
• Monoisotopic Mass: 217.04087884
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N
• InChI: InChI=1S/C8H11NO4S/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: MEZNPUULYGXXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-dimethoxybenzenesulfonamide
• Synonyms: 3,4-dimethoxybenzenesulfonamide; 3,4-Dimethoxybenzenesulphonamide

Database IDs

• CAS Number: 63624-27-1
• MDL Number: MFCD00833416
• PubChem SID: 162038945
• PubChem CID: 679488

CALCULATED PROPERTIES

• Acid pKa: 10.323305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26392826
• LogD (pH = 7.4): 0.26347527
• Log P: 0.26393405
• Molar Refractivity: 51.1423 cm^3
• Polarizability: 20.723238 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C; 137-139°C
• Hydrophobicity(logP): 0.24

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%