2,4-dimethoxybenzene-1-sulfonamide

• ChemBase ID: 19155
• Molecular Formular: C8H11NO4S
• Molecular Mass: 217.24224
• Monoisotopic Mass: 217.04087884
• SMILES: c1(c(cc(cc1)OC)OC)S(=O)(=O)N
• Canonical SMILES: COc1cc(OC)ccc1S(=O)(=O)N
• InChI: InChI=1S/C8H11NO4S/c1-12-6-3-4-8(14(9,10)11)7(5-6)13-2/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: MGHCDRVTMABICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 2,4-dimethoxybenzenesulfonamide
• Synonyms: 2,4-Dimethoxybenzenesulfonamide; 2,4-Dimethoxybenzenesulfonamide; 2,4-dimethoxybenzene-1-sulfonamide; 2,4-二甲氧基苯磺酰胺

Database IDs

• CAS Number: 51770-71-9
• MDL Number: MFCD06147001
• PubChem SID: 160982462
• PubChem CID: 6469795

CALCULATED PROPERTIES

• Acid pKa: 9.963463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2639208
• LogD (pH = 7.4): 0.26288432
• Log P: 0.26393405
• Molar Refractivity: 51.1423 cm^3
• Polarizability: 20.724346 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C; 166-167°C; 166-170°C
• Hydrophobicity(logP): 0.11

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 96%