1-bromo-4-(2-chloroethanesulfinyl)benzene

• ChemBase ID: 258883
• Molecular Formular: C8H8BrClOS
• Molecular Mass: 267.57052
• Monoisotopic Mass: 265.91677556
• SMILES: S(=O)(c1ccc(cc1)Br)CCCl
• Canonical SMILES: ClCCS(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H8BrClOS/c9-7-1-3-8(4-2-7)12(11)6-5-10/h1-4H,5-6H2
• InChIKey: RHOVVYOIUVMYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-chloroethanesulfinyl)benzene
• IUPAC Traditional name: 1-bromo-4-(2-chloroethanesulfinyl)benzene
• Synonyms: 1-bromo-4-[(2-chloroethane)sulfinyl]benzene

Database IDs

• MDL Number: MFCD11857885
• PubChem SID: 164314793
• PubChem CID: 43810816

CALCULATED PROPERTIES

• Acid pKa: 18.678919
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.292092
• LogD (pH = 7.4): 2.292092
• Log P: 2.292092
• Molar Refractivity: 57.4683 cm^3
• Polarizability: 22.314095 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%