1-bromo-3-(2-chloroethanesulfonyl)benzene

• ChemBase ID: 235680
• Molecular Formular: C8H8BrClO2S
• Molecular Mass: 283.56992
• Monoisotopic Mass: 281.91169018
• SMILES: S(=O)(=O)(c1cc(Br)ccc1)CCCl
• Canonical SMILES: ClCCS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C8H8BrClO2S/c9-7-2-1-3-8(6-7)13(11,12)5-4-10/h1-3,6H,4-5H2
• InChIKey: SVLJZDTWDRQGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(2-chloroethanesulfonyl)benzene
• IUPAC Traditional name: 1-bromo-3-(2-chloroethanesulfonyl)benzene
• Synonyms: 1-bromo-3-[(2-chloroethane)sulfonyl]benzene

Database IDs

• MDL Number: MFCD17256984
• PubChem SID: 164291590
• PubChem CID: 62805678

CALCULATED PROPERTIES

• Acid pKa: 18.892042
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.398986
• LogD (pH = 7.4): 2.398986
• Log P: 2.398986
• Molar Refractivity: 56.5311 cm^3
• Polarizability: 22.950195 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.082

Product Information

• Purity: 95%