2-methylpropane-2-sulfonamide

• ChemBase ID: 70588
• Molecular Formular: C4H11NO2S
• Molecular Mass: 137.20064
• Monoisotopic Mass: 137.0510496
• SMILES: CC(C)(S(=O)(=O)N)C
• Canonical SMILES: CC(S(=O)(=O)N)(C)C
• InChI: InChI=1S/C4H11NO2S/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7)
• InChIKey: GWJSQKNYHPYZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane-2-sulfonamide
• IUPAC Traditional name: 2-methylpropane-2-sulfonamide
• Synonyms: 2-Methylpropane-2-sulfonamide; tert-butylsulfonamide

Database IDs

• CAS Number: 34813-49-5
• MDL Number: MFCD02179404
• PubChem SID: 162036303
• PubChem CID: 2757335

CALCULATED PROPERTIES

• Acid pKa: 12.505249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.024722254
• LogD (pH = 7.4): -0.024725234
• Log P: -0.024722215
• Molar Refractivity: 32.2439 cm^3
• Polarizability: 13.4633255 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%