1-bromo-3-methanesulfonylpropane

• ChemBase ID: 273014
• Molecular Formular: C4H9BrO2S
• Molecular Mass: 201.08206
• Monoisotopic Mass: 199.95066253
• SMILES: S(=O)(=O)(CCCBr)C
• Canonical SMILES: BrCCCS(=O)(=O)C
• InChI: InChI=1S/C4H9BrO2S/c1-8(6,7)4-2-3-5/h2-4H2,1H3
• InChIKey: BNECODFCHDCLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methanesulfonylpropane
• IUPAC Traditional name: 1-bromo-3-methanesulfonylpropane
• Synonyms: 1-bromo-3-methanesulfonylpropane

Database IDs

• MDL Number: MFCD12823573
• PubChem SID: 164328924
• PubChem CID: 51892082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.23883767
• LogD (pH = 7.4): -0.23883767
• Log P: -0.23883767
• Molar Refractivity: 37.6422 cm^3
• Polarizability: 15.228798 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): -0.437

Product Information

• Purity: 95%