N,4-dimethylbenzene-1-sulfonamide

• ChemBase ID: 148095
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: Cc1ccc(cc1)S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H11NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6,9H,1-2H3
• InChIKey: GWLOGZRVYXAHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N,4-dimethylbenzenesulfonamide
• Synonyms: N-Methyl-p-toluenesulfonamide; N,4-Dimethylbenzenesulfonamide; N,4-dimethylbenzene-1-sulfonamide; N-甲基对甲苯磺酰胺

Database IDs

• CAS Number: 640-61-9
• EC Number: 211-366-8
• MDL Number: MFCD00008285
• PubChem SID: 162242272; 24848913
• PubChem CID: 12543

CALCULATED PROPERTIES

• Acid pKa: 10.414324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3163693
• LogD (pH = 7.4): 1.316002
• Log P: 1.3163741
• Molar Refractivity: 48.1538 cm^3
• Polarizability: 19.215279 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.); 77 - 79°C
• Hydrophobicity(logP): 1.42

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: CH3C6H4SO2NHCH3

DETAILS

Sigma Aldrich - 148601

Packaging
25, 100 g in poly bottle