4-phenylbenzene-1-sulfonamide

• ChemBase ID: 273657
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: S(=O)(=O)(c1ccc(cc1)c1ccccc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)
• InChIKey: JVFCCRJSBNUDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-phenylbenzenesulfonamide
• Synonyms: 4-phenylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD03731839
• PubChem SID: 164329567
• PubChem CID: 5017140

CALCULATED PROPERTIES

• Acid pKa: 10.241867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.226495
• LogD (pH = 7.4): 2.2259486
• Log P: 2.226502
• Molar Refractivity: 63.3521 cm^3
• Polarizability: 26.557045 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.193

Product Information

• Purity: 95%