1-(3-bromopropoxy)-4-methanesulfonylbenzene

• ChemBase ID: 265329
• Molecular Formular: C10H13BrO3S
• Molecular Mass: 293.17742
• Monoisotopic Mass: 291.97687728
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCCBr)C
• Canonical SMILES: BrCCCOc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C10H13BrO3S/c1-15(12,13)10-5-3-9(4-6-10)14-8-2-7-11/h3-6H,2,7-8H2,1H3
• InChIKey: FSRCQASKMSSBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-4-methanesulfonylbenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-4-methanesulfonylbenzene
• Synonyms: 1-(3-bromopropoxy)-4-methanesulfonylbenzene

Database IDs

• MDL Number: MFCD12066161
• PubChem SID: 164321239
• PubChem CID: 15233479

CALCULATED PROPERTIES

• Acid pKa: 19.725693
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.565828
• LogD (pH = 7.4): 1.565828
• Log P: 1.565828
• Molar Refractivity: 63.717 cm^3
• Polarizability: 25.298424 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.907

Product Information

• Purity: 95%