5-amino-2-ethoxybenzene-1-sulfonamide

• ChemBase ID: 257776
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: S(=O)(=O)(c1cc(N)ccc1OCC)N
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N)N
• InChI: InChI=1S/C8H12N2O3S/c1-2-13-7-4-3-6(9)5-8(7)14(10,11)12/h3-5H,2,9H2,1H3,(H2,10,11,12)
• InChIKey: ZMSODSNBTVHCJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-ethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-ethoxybenzenesulfonamide
• Synonyms: 5-amino-2-ethoxybenzenesulfonamide

Database IDs

• MDL Number: MFCD09971741
• PubChem SID: 164313686
• PubChem CID: 25324748

CALCULATED PROPERTIES

• Acid pKa: 9.737502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05268607
• LogD (pH = 7.4): -0.052304137
• Log P: -0.05051268
• Molar Refractivity: 54.1281 cm^3
• Polarizability: 21.161871 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.447

Product Information

• Purity: 95%