3,4-dimethylbenzene-1-sulfonamide

• ChemBase ID: 230810
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)C)N
• Canonical SMILES: Cc1ccc(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C8H11NO2S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: HSPZFYZBTVVAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-dimethylbenzenesulfonamide
• Synonyms: 3,4-Dimethyl-benzenesulfonamide

Database IDs

• CAS Number: 6326-18-7
• MDL Number: MFCD01365035
• PubChem SID: 164286720
• PubChem CID: 233103

CALCULATED PROPERTIES

• Acid pKa: 10.493242
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6061155
• LogD (pH = 7.4): 1.6058091
• Log P: 1.6061194
• Molar Refractivity: 48.2983 cm^3
• Polarizability: 19.140306 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%