N-(2-bromoethyl)methanesulfonamide

• ChemBase ID: 271471
• Molecular Formular: C3H8BrNO2S
• Molecular Mass: 202.07012
• Monoisotopic Mass: 200.9459115
• SMILES: S(=O)(=O)(NCCBr)C
• Canonical SMILES: BrCCNS(=O)(=O)C
• InChI: InChI=1S/C3H8BrNO2S/c1-8(6,7)5-3-2-4/h5H,2-3H2,1H3
• InChIKey: BXVCFLARGCBLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-bromoethyl)methanesulfonamide
• Synonyms: N-(2-bromoethyl)methanesulfonamide

Database IDs

• MDL Number: MFCD00463911
• PubChem SID: 164327381
• PubChem CID: 285330

CALCULATED PROPERTIES

• Acid pKa: 10.807113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46159023
• LogD (pH = 7.4): -0.461739
• Log P: -0.46158835
• Molar Refractivity: 35.2904 cm^3
• Polarizability: 14.629755 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): -0.136

Product Information

• Purity: 95%