3-ethoxybenzene-1-sulfonamide

• ChemBase ID: 246912
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1cc(OCC)ccc1)N
• Canonical SMILES: CCOc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C8H11NO3S/c1-2-12-7-4-3-5-8(6-7)13(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
• InChIKey: QWHKCLLFOXVFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-ethoxybenzenesulfonamide
• Synonyms: 3-ethoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD14683579
• PubChem SID: 164302822
• PubChem CID: 21129171

CALCULATED PROPERTIES

• Acid pKa: 10.039777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77840215
• LogD (pH = 7.4): 0.7775325
• Log P: 0.7784133
• Molar Refractivity: 49.4277 cm^3
• Polarizability: 19.998257 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.078

Product Information

• Purity: 95%