N-(3-bromopropyl)methanesulfonamide

• ChemBase ID: 260468
• Molecular Formular: C4H10BrNO2S
• Molecular Mass: 216.0967
• Monoisotopic Mass: 214.96156157
• SMILES: S(=O)(=O)(NCCCBr)C
• Canonical SMILES: BrCCCNS(=O)(=O)C
• InChI: InChI=1S/C4H10BrNO2S/c1-9(7,8)6-4-2-3-5/h6H,2-4H2,1H3
• InChIKey: JSGCXSUGKXLXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromopropyl)methanesulfonamide
• IUPAC Traditional name: N-(3-bromopropyl)methanesulfonamide
• Synonyms: N-(3-bromopropyl)methanesulfonamide

Database IDs

• MDL Number: MFCD11133529
• PubChem SID: 164316378
• PubChem CID: 11218181

CALCULATED PROPERTIES

• Acid pKa: 11.644814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40162888
• LogD (pH = 7.4): -0.4016505
• Log P: -0.4016286
• Molar Refractivity: 40.1558 cm^3
• Polarizability: 16.405043 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%