4-ethylbenzene-1-sulfonamide

• ChemBase ID: 76812
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
• InChIKey: MLTGAVXHWSDGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-ethylbenzenesulfonamide
• Synonyms: 4-Ethylbenzenesulphonamide 98%

Database IDs

• CAS Number: 138-38-5
• MDL Number: MFCD01365828
• PubChem SID: 162041714
• PubChem CID: 222870

CALCULATED PROPERTIES

• Acid pKa: 10.437491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5372622
• LogD (pH = 7.4): 1.5369139
• Log P: 1.5372666
• Molar Refractivity: 47.8581 cm^3
• Polarizability: 19.21464 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant