N-(4-hydroxyphenyl)-N,4-dimethylbenzene-1-sulfonamide

• ChemBase ID: 231192
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: S(=O)(=O)(N(c1ccc(cc1)O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)O)C
• InChI: InChI=1S/C14H15NO3S/c1-11-3-9-14(10-4-11)19(17,18)15(2)12-5-7-13(16)8-6-12/h3-10,16H,1-2H3
• InChIKey: PWCDUUXCNJSZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-N,4-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-N,4-dimethylbenzenesulfonamide
• Synonyms: N-(4-Hydroxy-phenyl)-4,N-dimethyl-benzenesulfonamide

Database IDs

• CAS Number: 124772-05-0
• MDL Number: MFCD00593667
• PubChem SID: 164287102
• PubChem CID: 2323371

CALCULATED PROPERTIES

• Acid pKa: 9.500978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8944001
• LogD (pH = 7.4): 2.8910336
• Log P: 2.8944433
• Molar Refractivity: 74.809 cm^3
• Polarizability: 29.397463 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%