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

• ChemBase ID: 290977
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: O=S(=O)(c1ccc(c2ccc(O)cc2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)c1ccc(cc1)O)C
• InChI: InChI=1S/C14H15NO3S/c1-15(2)19(17,18)14-9-5-12(6-10-14)11-3-7-13(16)8-4-11/h3-10,16H,1-2H3
• InChIKey: SWIJBJNSCLSLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(4-hydroxyphenyl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 4'-Hydroxy-N,N-dimethyl-[1,1'-biphenyl]-4-sulfonamide

Database IDs

• CAS Number: 1261900-34-8
• PubChem SID: 180676508
• PubChem CID: 53218735

CALCULATED PROPERTIES

• Acid pKa: 9.800539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3702672
• LogD (pH = 7.4): 2.3685756
• Log P: 2.3702888
• Molar Refractivity: 75.1264 cm^3
• Polarizability: 30.828169 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%