2-(tert-butoxy)ethane-1-sulfonamide

• ChemBase ID: 243415
• Molecular Formular: C6H15NO3S
• Molecular Mass: 181.2532
• Monoisotopic Mass: 181.07726435
• SMILES: S(=O)(=O)(CCOC(C)(C)C)N
• Canonical SMILES: CC(OCCS(=O)(=O)N)(C)C
• InChI: InChI=1S/C6H15NO3S/c1-6(2,3)10-4-5-11(7,8)9/h4-5H2,1-3H3,(H2,7,8,9)
• InChIKey: LWOMQHYOYDYGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)ethane-1-sulfonamide
• IUPAC Traditional name: 2-(tert-butoxy)ethanesulfonamide
• Synonyms: 2-(tert-butoxy)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD19676542
• PubChem SID: 164299325
• PubChem CID: 64201566

CALCULATED PROPERTIES

• Acid pKa: 11.071192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3760772
• LogD (pH = 7.4): -0.37615818
• Log P: -0.37607616
• Molar Refractivity: 43.0398 cm^3
• Polarizability: 17.856289 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.05

Product Information

• Purity: 95%