1-(3-bromopropanesulfonyl)-4-fluorobenzene

• ChemBase ID: 263608
• Molecular Formular: C9H10BrFO2S
• Molecular Mass: 281.1419032
• Monoisotopic Mass: 279.95689078
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCCBr
• Canonical SMILES: BrCCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H10BrFO2S/c10-6-1-7-14(12,13)9-4-2-8(11)3-5-9/h2-5H,1,6-7H2
• InChIKey: AOHVGJZTPXYBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11164525
• PubChem SID: 164319518
• PubChem CID: 10636516

CALCULATED PROPERTIES

• Acid pKa: 19.829876
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0183904
• LogD (pH = 7.4): 2.0183904
• Log P: 2.0183904
• Molar Refractivity: 57.3872 cm^3
• Polarizability: 22.573307 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 1.831

Product Information

• Purity: 95%