2,3,5,6-tetramethylbenzene-1-sulfonamide

• ChemBase ID: 253382
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)N
• Canonical SMILES: Cc1cc(C)c(c(c1C)S(=O)(=O)N)C
• InChI: InChI=1S/C10H15NO2S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5H,1-4H3,(H2,11,12,13)
• InChIKey: WOTPIPCWLVBYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2,3,5,6-tetramethylbenzenesulfonamide
• Synonyms: 2,3,5,6-tetramethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00159371
• PubChem SID: 164309292
• PubChem CID: 5028412

CALCULATED PROPERTIES

• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.703712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6329598
• LogD (pH = 7.4): 2.632771
• Log P: 2.6329622
• Molar Refractivity: 58.3807 cm^3
• Polarizability: 22.66446 Å^3

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%