N-(3-hydroxyphenyl)benzenesulfonamide

• ChemBase ID: 278924
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: S(=O)(=O)(Nc1cc(O)ccc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H11NO3S/c14-11-6-4-5-10(9-11)13-17(15,16)12-7-2-1-3-8-12/h1-9,13-14H
• InChIKey: JKQZPAGBJKFTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)benzenesulfonamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)benzenesulfonamide
• Synonyms: N-(3-hydroxyphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD00025017
• PubChem SID: 164334834
• PubChem CID: 97359

CALCULATED PROPERTIES

• Acid pKa: 7.708826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.15497
• LogD (pH = 7.4): 2.0047517
• Log P: 2.1573458
• Molar Refractivity: 64.8711 cm^3
• Polarizability: 25.798996 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%