3-(4-hydroxyphenyl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 290976
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: O=S(=O)(c1cc(c2ccc(O)cc2)ccc1)N(C)C
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H15NO3S/c1-15(2)19(17,18)14-5-3-4-12(10-14)11-6-8-13(16)9-7-11/h3-10,16H,1-2H3
• InChIKey: BWQBHAZSBSLEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 4'-Hydroxy-N,N-dimethyl-[1,1'-biphenyl]-3-sulfonamide

Database IDs

• CAS Number: 1261947-72-1
• PubChem SID: 180676507
• PubChem CID: 53218732

CALCULATED PROPERTIES

• Acid pKa: 9.840579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.370269
• LogD (pH = 7.4): 2.3687263
• Log P: 2.3702888
• Molar Refractivity: 75.1264 cm^3
• Polarizability: 30.827682 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%