N-(2,4,6-trimethylphenyl)benzenesulfonamide

• ChemBase ID: 299169
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: Cc1cc(c(c(c1)C)NS(=O)(=O)c1ccccc1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H17NO2S/c1-11-9-12(2)15(13(3)10-11)16-19(17,18)14-7-5-4-6-8-14/h4-10,16H,1-3H3
• InChIKey: PNCQDOWVNWILKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4,6-trimethylphenyl)benzenesulfonamide
• IUPAC Traditional name: N-(2,4,6-trimethylphenyl)benzenesulfonamide
• Synonyms: N-Mesitylbenzenesulfonamide; N-(2,4,6-Trimethylphenyl)benzenesulfonamide

Database IDs

• CAS Number: 16939-28-9
• MDL Number: MFCD00541882
• PubChem SID: 180684700
• PubChem CID: 258072

CALCULATED PROPERTIES

• Acid pKa: 8.090979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.00019
• LogD (pH = 7.4): 3.9306257
• Log P: 4.0011754
• Molar Refractivity: 78.0138 cm^3
• Polarizability: 30.47812 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• 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%