4-(4-aminophenoxy)benzene-1-sulfonamide

• ChemBase ID: 272777
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: S(=O)(=O)(c1ccc(Oc2ccc(N)cc2)cc1)N
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H12N2O3S/c13-9-1-3-10(4-2-9)17-11-5-7-12(8-6-11)18(14,15)16/h1-8H,13H2,(H2,14,15,16)
• InChIKey: JFCLVGWSBIKUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(4-aminophenoxy)benzenesulfonamide
• Synonyms: 4-(4-aminophenoxy)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12856989
• PubChem SID: 164328687
• PubChem CID: 50989672

CALCULATED PROPERTIES

• Acid pKa: 10.400156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2346969
• LogD (pH = 7.4): 1.2500492
• Log P: 1.2506378
• Molar Refractivity: 69.1571 cm^3
• Polarizability: 27.080917 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.176

Product Information

• Purity: 95%