1-bromo-3-(ethanesulfonyl)propane

• ChemBase ID: 279269
• Molecular Formular: C5H11BrO2S
• Molecular Mass: 215.10864
• Monoisotopic Mass: 213.96631259
• SMILES: S(=O)(=O)(CCCBr)CC
• Canonical SMILES: BrCCCS(=O)(=O)CC
• InChI: InChI=1S/C5H11BrO2S/c1-2-9(7,8)5-3-4-6/h2-5H2,1H3
• InChIKey: YKCWETDXIUVPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(ethanesulfonyl)propane
• IUPAC Traditional name: 1-bromo-3-(ethanesulfonyl)propane
• Synonyms: 1-bromo-3-(ethanesulfonyl)propane

Database IDs

• MDL Number: MFCD12171543
• PubChem SID: 164335179
• PubChem CID: 12518299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27015948
• LogD (pH = 7.4): 0.27015948
• Log P: 0.27015948
• Molar Refractivity: 42.3078 cm^3
• Polarizability: 17.015495 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.092

Product Information

• Purity: 95%