2,5-dimethoxybenzene-1-sulfonamide

• ChemBase ID: 18780
• Molecular Formular: C8H11NO4S
• Molecular Mass: 217.24224
• Monoisotopic Mass: 217.04087884
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N)OC
• InChI: InChI=1S/C8H11NO4S/c1-12-6-3-4-7(13-2)8(5-6)14(9,10)11/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: MMHMYFWOECSGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dimethoxybenzenesulfonamide
• Synonyms: 2,5-Dimethoxybenzenesulfonamide; 2,5-Dimethoxybenzenesulphonamide; 2,5-Dimethoxybenzenesulfonamide; 2,5-二甲氧基苯磺胺

Database IDs

• CAS Number: 19116-90-6
• MDL Number: MFCD00833415
• PubChem SID: 160982087
• PubChem CID: 209044

CALCULATED PROPERTIES

• Acid pKa: 9.484165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26389414
• LogD (pH = 7.4): 0.2607787
• Log P: 0.26393405
• Molar Refractivity: 51.1423 cm^3
• Polarizability: 20.72406 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-149°C; 150-152°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DB2030000
• TSCA Listed: false; 否

Product Information

• Purity: 97%