2-(propan-2-yloxy)ethane-1-sulfonamide

• ChemBase ID: 274360
• Molecular Formular: C5H13NO3S
• Molecular Mass: 167.22662
• Monoisotopic Mass: 167.06161428
• SMILES: S(=O)(=O)(CCOC(C)C)N
• Canonical SMILES: CC(OCCS(=O)(=O)N)C
• InChI: InChI=1S/C5H13NO3S/c1-5(2)9-3-4-10(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)
• InChIKey: GKJHQLWUYZPBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)ethane-1-sulfonamide
• IUPAC Traditional name: 2-isopropoxyethanesulfonamide
• Synonyms: 2-(propan-2-yloxy)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD14677086
• PubChem SID: 164330270
• PubChem CID: 54593133

CALCULATED PROPERTIES

• Acid pKa: 11.0741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6566539
• LogD (pH = 7.4): -0.6567343
• Log P: -0.6566528
• Molar Refractivity: 38.4016 cm^3
• Polarizability: 16.034313 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.449

Product Information

• Purity: 95%