1-azido-2-methanesulfonylethane

• ChemBase ID: 58661
• Molecular Formular: C3H7N3O2S
• Molecular Mass: 149.17158
• Monoisotopic Mass: 149.02589748
• SMILES: CS(=O)(=O)CCN=[N+]=[N-]
• Canonical SMILES: CS(=O)(=O)CCN=[N+]=[N-]
• InChI: InChI=1S/C3H7N3O2S/c1-9(7,8)3-2-5-6-4/h2-3H2,1H3
• InChIKey: DRFFXWAMZHTTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-2-methanesulfonylethane
• IUPAC Traditional name: 1-azido-2-methanesulfonylethane
• Synonyms: 1-Azido-2-(methylsulfonyl)ethane

Database IDs

• CAS Number: 1211474-41-7
• MDL Number: MFCD14652207
• PubChem SID: 162063424
• PubChem CID: 51072263

CALCULATED PROPERTIES

• Acid pKa: 4.6926546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1325858
• LogD (pH = 7.4): -1.1325858
• Log P: -1.0185401
• Molar Refractivity: 32.6212 cm^3
• Polarizability: 12.866954 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false