2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 113304
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)N
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C8H11NO2S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: STZQAGJQPZCAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dimethylbenzenesulfonamide
• Synonyms: 2,5-Dimethyl-benzenesulfonamide

Database IDs

• CAS Number: 6292-58-6
• MDL Number: MFCD00086477
• PubChem SID: 162097873
• PubChem CID: 222871

CALCULATED PROPERTIES

• Acid pKa: 10.471782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6061152
• LogD (pH = 7.4): 1.6057934
• Log P: 1.6061194
• Molar Refractivity: 48.2983 cm^3
• Polarizability: 19.141497 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Partition Coefficient: 1.246
• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%; 95+%