4-ethoxynaphthalene-1-sulfonamide

• ChemBase ID: 283269
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: S(=O)(=O)(c1c2c(c(cc1)OCC)cccc2)N
• Canonical SMILES: CCOc1ccc(c2c1cccc2)S(=O)(=O)N
• InChI: InChI=1S/C12H13NO3S/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H2,13,14,15)
• InChIKey: TVOCTKNVWWZVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxynaphthalene-1-sulfonamide
• IUPAC Traditional name: 4-ethoxynaphthalene-1-sulfonamide
• Synonyms: 4-ethoxynaphthalene-1-sulfonamide

Database IDs

• MDL Number: MFCD11213119
• PubChem SID: 180668800
• PubChem CID: 43164551

CALCULATED PROPERTIES

• Acid pKa: 10.254136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7678833
• LogD (pH = 7.4): 1.7673521
• Log P: 1.76789
• Molar Refractivity: 65.8779 cm^3
• Polarizability: 27.46682 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.252

Product Information

• Purity: 95%