N-[2-(hydroxymethyl)-5-methoxyphenyl]benzenesulfonamide

• ChemBase ID: 301509
• Molecular Formular: C14H15NO4S
• Molecular Mass: 293.3382
• Monoisotopic Mass: 293.07217897
• SMILES: COc1ccc(c(c1)NS(=O)(=O)c1ccccc1)CO
• Canonical SMILES: COc1ccc(c(c1)NS(=O)(=O)c1ccccc1)CO
• InChI: InChI=1S/C14H15NO4S/c1-19-12-8-7-11(10-16)14(9-12)15-20(17,18)13-5-3-2-4-6-13/h2-9,15-16H,10H2,1H3
• InChIKey: SBXRXUOIUCEQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hydroxymethyl)-5-methoxyphenyl]benzenesulfonamide
• IUPAC Traditional name: N-[2-(hydroxymethyl)-5-methoxyphenyl]benzenesulfonamide
• Synonyms: N-(2,5-Dimethoxyphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD01030654

CALCULATED PROPERTIES

• Acid pKa: 7.4766946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5318539
• LogD (pH = 7.4): 1.3111601
• Log P: 1.5358901
• Molar Refractivity: 76.1693 cm^3
• Polarizability: 30.178707 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%