4-phenoxybenzene-1-sulfonamide

• ChemBase ID: 22249
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(ccc(cc1)Oc1ccccc1)S(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C12H11NO3S/c13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)
• InChIKey: JVMQLNXAPHLKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-phenoxybenzenesulfonamide
• Synonyms: 4-Phenoxybenzenesulfonamide; 4-Phenoxybenzenesulfonamide; 4-苯氧基苯磺酰胺

Database IDs

• MDL Number: MFCD00623227
• PubChem SID: 160985556
• PubChem CID: 838564

CALCULATED PROPERTIES

• Acid pKa: 10.398389
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0795588
• LogD (pH = 7.4): 2.0791779
• Log P: 2.0795639
• Molar Refractivity: 64.4567 cm^3
• Polarizability: 25.93085 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 98%