N-(4-hydroxyphenyl)-N-methylbenzenesulfonamide

• ChemBase ID: 231211
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: S(=O)(=O)(N(c1ccc(cc1)O)C)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)N(S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C13H13NO3S/c1-14(11-7-9-12(15)10-8-11)18(16,17)13-5-3-2-4-6-13/h2-10,15H,1H3
• InChIKey: KEXHDBRVBCNPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-N-methylbenzenesulfonamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-N-methylbenzenesulfonamide
• Synonyms: N-(4-Hydroxy-phenyl)-N-methyl-benzenesulfonamide

Database IDs

• CAS Number: 34523-31-4
• MDL Number: MFCD00584832
• PubChem SID: 164287121
• PubChem CID: 2321747

CALCULATED PROPERTIES

• Acid pKa: 9.50088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3809788
• LogD (pH = 7.4): 2.3776114
• Log P: 2.3810217
• Molar Refractivity: 69.7678 cm^3
• Polarizability: 27.634806 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%