2,4-dimethylbenzene-1-sulfonamide

• ChemBase ID: 23894
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(c(cc(cc1)C)C)S(=O)(=O)N
• Canonical SMILES: Cc1ccc(c(c1)C)S(=O)(=O)N
• InChI: InChI=1S/C8H11NO2S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: UGBKWMBOBQOCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2,4-dimethylbenzenesulfonamide
• Synonyms: 2,4-Dimethylbenzenesulfonamide; 2,4-Dimethyl-benzenesulfonamide

Database IDs

• CAS Number: 7467-12-1
• MDL Number: MFCD00460793
• PubChem SID: 160987201
• PubChem CID: 81974

CALCULATED PROPERTIES

• Acid pKa: 10.663145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6061168
• LogD (pH = 7.4): 1.6059095
• Log P: 1.6061194
• Molar Refractivity: 48.2983 cm^3
• Polarizability: 19.141867 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C; 139-141°C
• Hydrophobicity(logP): 1.303

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%