2-ethylbutane-1-sulfonamide

• ChemBase ID: 273874
• Molecular Formular: C6H15NO2S
• Molecular Mass: 165.2538
• Monoisotopic Mass: 165.08234973
• SMILES: S(=O)(=O)(N)CC(CC)CC
• Canonical SMILES: CCC(CS(=O)(=O)N)CC
• InChI: InChI=1S/C6H15NO2S/c1-3-6(4-2)5-10(7,8)9/h6H,3-5H2,1-2H3,(H2,7,8,9)
• InChIKey: BKPPIZXANPOMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutane-1-sulfonamide
• IUPAC Traditional name: 2-ethylbutane-1-sulfonamide
• Synonyms: 2-ethylbutane-1-sulfonamide

Database IDs

• MDL Number: MFCD15526806
• PubChem SID: 164329784
• PubChem CID: 52333562

CALCULATED PROPERTIES

• Acid pKa: 11.046362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7503791
• LogD (pH = 7.4): 0.7502934
• Log P: 0.7503802
• Molar Refractivity: 41.1369 cm^3
• Polarizability: 17.119106 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 1.021

Product Information

• Purity: 95%