2,4,6-trimethylbenzene-1-sulfonamide

• ChemBase ID: 76820
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)N
• Canonical SMILES: Cc1cc(C)cc(c1S(=O)(=O)N)C
• InChI: InChI=1S/C9H13NO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H2,10,11,12)
• InChIKey: YECJUZIGFPJWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2,4,6-trimethylbenzenesulfonamide
• Synonyms: 2,4,6-Trimethylbenzenesulphonamide

Database IDs

• MDL Number: MFCD00463245
• PubChem SID: 162041722
• PubChem CID: 258545

CALCULATED PROPERTIES

• Acid pKa: 10.873925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.119539
• LogD (pH = 7.4): 2.1194115
• Log P: 2.1195407
• Molar Refractivity: 53.3395 cm^3
• Polarizability: 20.903994 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant