2-methoxy-4-methylbenzene-1-sulfonamide

• ChemBase ID: 18900
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: c1c(cc(c(c1)S(=O)(=O)N)OC)C
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N
• InChI: InChI=1S/C8H11NO3S/c1-6-3-4-8(13(9,10)11)7(5-6)12-2/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: GQUFSEOISDLWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-methoxy-4-methylbenzenesulfonamide
• Synonyms: 2-Methoxy-4-methylbenzenesulfonamide; 2-Methoxy-4-methylbenzenesulfonamide; 2-甲氧基-4-甲基苯磺酰胺

Database IDs

• CAS Number: 59554-39-1
• MDL Number: MFCD01318156
• PubChem SID: 160982207
• PubChem CID: 5093369

CALCULATED PROPERTIES

• Acid pKa: 9.921431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9350121
• LogD (pH = 7.4): 0.9338705
• Log P: 0.9350267
• Molar Refractivity: 49.7203 cm^3
• Polarizability: 19.92755 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-169°C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%