1-(3-bromopropanesulfonyl)-4-chlorobenzene

• ChemBase ID: 264798
• Molecular Formular: C9H10BrClO2S
• Molecular Mass: 297.5965
• Monoisotopic Mass: 295.92734024
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCCBr
• Canonical SMILES: BrCCCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H10BrClO2S/c10-6-1-7-14(12,13)9-4-2-8(11)3-5-9/h2-5H,1,6-7H2
• InChIKey: IEDHWJROELMDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropanesulfonyl)-4-chlorobenzene
• IUPAC Traditional name: 1-(3-bromopropanesulfonyl)-4-chlorobenzene
• Synonyms: 1-[(3-bromopropane)sulfonyl]-4-chlorobenzene

Database IDs

• MDL Number: MFCD11164520
• PubChem SID: 164320708
• PubChem CID: 10827889

CALCULATED PROPERTIES

• Acid pKa: 19.815968
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.479733
• LogD (pH = 7.4): 2.479733
• Log P: 2.479733
• Molar Refractivity: 61.9756 cm^3
• Polarizability: 24.712986 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.401

Product Information

• Purity: 95%