4-ethoxybenzene-1-sulfonamide

• ChemBase ID: 229056
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1ccc(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H11NO3S/c1-2-12-7-3-5-8(6-4-7)13(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
• InChIKey: ILKGEOVHANZEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-ethoxybenzenesulfonamide
• Synonyms: 4-Ethoxy-benzenesulfonamide

Database IDs

• CAS Number: 1132-19-0
• MDL Number: MFCD01911893
• PubChem SID: 164284966
• PubChem CID: 3724005

CALCULATED PROPERTIES

• Acid pKa: 10.501141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7784094
• LogD (pH = 7.4): 0.7781086
• Log P: 0.7784133
• Molar Refractivity: 49.4277 cm^3
• Polarizability: 19.997663 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.078

Product Information

• Purity: 95%