4-(4-aminophenyl)benzene-1-sulfonamide

• ChemBase ID: 246314
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: S(=O)(=O)(c1ccc(c2ccc(N)cc2)cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H12N2O2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H,13H2,(H2,14,15,16)
• InChIKey: OFWFFDCOBHXZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(4-aminophenyl)benzenesulfonamide
• Synonyms: 4'-amino-1,1'-biphenyl-4-sulfonamide

Database IDs

• CAS Number: 100142-87-8
• MDL Number: MFCD06660809
• PubChem SID: 164302224
• PubChem CID: 4961927

CALCULATED PROPERTIES

• Acid pKa: 10.284267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.391031
• LogD (pH = 7.4): 1.3969913
• Log P: 1.397576
• Molar Refractivity: 68.0525 cm^3
• Polarizability: 27.68196 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%